REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pfk_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE IENMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 0 M CB 0.000 nan 32.600 nan 0.000 1.302 1 I N 2.351 122.918 120.570 -0.005 0.000 2.337 1 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 1 I C 0.511 176.633 176.117 0.008 0.000 1.046 1 I CA 0.013 61.316 61.300 0.005 0.000 1.324 1 I CB 0.841 38.843 38.000 0.003 0.000 1.409 1 I HN 0.843 nan 8.210 nan 0.000 0.494 2 K N 4.291 124.701 120.400 0.016 0.000 2.462 2 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 2 K C 0.343 176.955 176.600 0.019 0.000 1.268 2 K CA 0.014 56.310 56.287 0.015 0.000 0.933 2 K CB 1.034 33.543 32.500 0.015 0.000 1.162 2 K HN 0.718 nan 8.250 nan 0.000 0.527 3 K N 1.263 121.679 120.400 0.026 0.000 2.513 3 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 3 K C -0.835 175.783 176.600 0.031 0.000 0.939 3 K CA -0.904 55.398 56.287 0.025 0.000 0.793 3 K CB 1.563 34.078 32.500 0.025 0.000 1.241 3 K HN 0.215 nan 8.250 nan 0.000 0.431 4 I N -0.462 120.119 120.570 0.019 0.000 2.910 4 I HA 0.842 5.012 4.170 -0.000 0.000 0.310 4 I C -0.367 175.748 176.117 -0.003 0.000 1.043 4 I CA -1.005 60.304 61.300 0.016 0.000 1.053 4 I CB 2.332 40.338 38.000 0.010 0.000 1.242 4 I HN 0.655 nan 8.210 nan 0.000 0.452 5 G N 2.003 110.796 108.800 -0.012 0.000 2.482 5 G HA2 0.612 4.572 3.960 -0.000 0.000 0.317 5 G HA3 0.612 4.572 3.960 -0.000 0.000 0.317 5 G C -1.744 173.119 174.900 -0.062 0.000 1.241 5 G CA -0.746 44.327 45.100 -0.046 0.000 0.967 5 G HN 0.649 nan 8.290 nan 0.000 0.482 6 V N 2.621 122.475 119.914 -0.099 0.000 2.638 6 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 6 V C -0.969 175.013 176.094 -0.186 0.000 1.052 6 V CA -0.640 61.590 62.300 -0.118 0.000 0.885 6 V CB 1.452 33.220 31.823 -0.091 0.000 0.999 6 V HN 1.053 nan 8.190 nan 0.000 0.424 7 L N 3.799 124.902 121.223 -0.200 0.000 2.469 7 L HA 1.008 5.348 4.340 -0.000 0.000 0.256 7 L C -0.433 176.298 176.870 -0.232 0.000 1.006 7 L CA -0.373 54.311 54.840 -0.260 0.000 0.832 7 L CB 2.275 44.134 42.059 -0.333 0.000 1.421 7 L HN 0.688 nan 8.230 nan 0.000 0.410 8 T N -1.377 113.040 114.554 -0.228 0.000 2.792 8 T HA 0.775 5.125 4.350 -0.000 0.000 0.280 8 T C -0.356 174.239 174.700 -0.174 0.000 0.990 8 T CA -0.458 61.546 62.100 -0.159 0.000 0.960 8 T CB 1.344 70.140 68.868 -0.119 0.000 0.939 8 T HN 0.874 nan 8.240 nan 0.000 0.439 9 S N 1.844 117.460 115.700 -0.140 0.000 2.568 9 S HA 0.900 5.370 4.470 -0.000 0.000 0.293 9 S C 0.356 174.950 174.600 -0.010 0.000 1.089 9 S CA 0.663 58.800 58.200 -0.105 0.000 0.945 9 S CB 0.833 63.933 63.200 -0.166 0.000 1.077 9 S HN 2.092 nan 8.310 nan 0.000 0.485 10 G N 1.605 110.418 108.800 0.021 0.000 2.610 10 G HA2 0.172 4.132 3.960 -0.000 0.000 0.304 10 G HA3 0.172 4.132 3.960 -0.000 0.000 0.304 10 G C 0.147 175.068 174.900 0.035 0.000 1.309 10 G CA -0.371 44.752 45.100 0.038 0.000 0.906 10 G HN 1.341 nan 8.290 nan 0.000 0.521 11 G N 0.358 109.185 108.800 0.044 0.000 2.441 11 G HA2 0.527 4.487 3.960 -0.000 0.000 0.243 11 G HA3 0.527 4.487 3.960 -0.000 0.000 0.243 11 G C 0.420 175.347 174.900 0.045 0.000 1.281 11 G CA 0.904 46.036 45.100 0.053 0.000 0.854 11 G HN 1.203 nan 8.290 nan 0.000 0.560 12 D N 0.284 120.713 120.400 0.048 0.000 2.378 12 D HA 0.434 5.074 4.640 -0.000 0.000 0.238 12 D C -0.030 176.300 176.300 0.050 0.000 1.180 12 D CA 0.190 54.216 54.000 0.043 0.000 0.895 12 D CB 1.471 42.296 40.800 0.042 0.000 1.192 12 D HN 0.615 nan 8.370 nan 0.000 0.438 13 A N 1.402 124.252 122.820 0.051 0.000 2.517 13 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 13 A C -2.899 174.722 177.584 0.062 0.000 1.050 13 A CA -1.517 50.555 52.037 0.058 0.000 0.694 13 A CB 1.611 20.654 19.000 0.072 0.000 1.277 13 A HN 0.428 nan 8.150 nan 0.000 0.400 14 P HA 0.317 nan 4.420 nan 0.000 0.260 14 P C 1.058 178.406 177.300 0.080 0.000 1.185 14 P CA 2.037 65.175 63.100 0.063 0.000 0.763 14 P CB 0.591 32.321 31.700 0.051 0.000 0.776 15 G N 2.864 111.709 108.800 0.075 0.000 2.201 15 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.212 15 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.212 15 G C 1.023 175.969 174.900 0.077 0.000 0.994 15 G CA 0.228 45.376 45.100 0.080 0.000 0.644 15 G HN 0.433 nan 8.290 nan 0.000 0.508 16 M N 0.328 119.971 119.600 0.072 0.000 2.149 16 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 16 M C 2.450 178.791 176.300 0.067 0.000 1.064 16 M CA 1.965 57.300 55.300 0.058 0.000 1.102 16 M CB -0.340 32.283 32.600 0.038 0.000 1.369 16 M HN 0.314 nan 8.290 nan 0.000 0.408 17 N N 0.527 119.285 118.700 0.097 0.000 2.120 17 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 17 N C 1.635 177.220 175.510 0.124 0.000 1.024 17 N CA 1.740 54.884 53.050 0.157 0.000 0.852 17 N CB -0.410 38.179 38.487 0.170 0.000 1.003 17 N HN 0.350 nan 8.380 nan 0.000 0.424 18 A N 0.771 123.640 122.820 0.081 0.000 1.969 18 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 18 A C 2.343 179.962 177.584 0.058 0.000 1.169 18 A CA 1.687 53.758 52.037 0.058 0.000 0.635 18 A CB -0.639 18.387 19.000 0.043 0.000 0.810 18 A HN 0.313 nan 8.150 nan 0.000 0.445 19 A N 0.273 123.130 122.820 0.063 0.000 1.855 19 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 19 A C 2.099 179.715 177.584 0.053 0.000 1.191 19 A CA 1.513 53.584 52.037 0.056 0.000 0.613 19 A CB -0.662 18.374 19.000 0.059 0.000 0.829 19 A HN 0.473 nan 8.150 nan 0.000 0.442 20 I N -0.683 119.924 120.570 0.062 0.000 2.099 20 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 20 I C 2.692 178.870 176.117 0.101 0.000 1.066 20 I CA 1.994 63.339 61.300 0.074 0.000 1.324 20 I CB -0.411 37.657 38.000 0.113 0.000 1.037 20 I HN 0.411 nan 8.210 nan 0.000 0.401 21 R N 1.257 121.825 120.500 0.113 0.000 2.119 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 21 R C 2.258 178.585 176.300 0.045 0.000 1.146 21 R CA 1.980 58.122 56.100 0.069 0.000 0.962 21 R CB -0.687 29.635 30.300 0.037 0.000 0.863 21 R HN 0.469 nan 8.270 nan 0.000 0.442 22 G N -0.130 108.696 108.800 0.042 0.000 2.408 22 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 22 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 22 G C 1.400 176.320 174.900 0.033 0.000 1.150 22 G CA 0.734 45.854 45.100 0.034 0.000 0.776 22 G HN 0.238 nan 8.290 nan 0.000 0.542 23 V N 0.354 120.288 119.914 0.033 0.000 2.358 23 V HA -0.135 3.984 4.120 -0.000 0.000 0.246 23 V C 3.008 179.115 176.094 0.023 0.000 1.047 23 V CA 1.337 63.650 62.300 0.023 0.000 1.035 23 V CB -0.124 31.708 31.823 0.015 0.000 0.658 23 V HN 0.241 nan 8.190 nan 0.000 0.452 24 V N 0.070 120.004 119.914 0.033 0.000 2.261 24 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 24 V C 2.617 178.727 176.094 0.027 0.000 1.047 24 V CA 2.093 64.414 62.300 0.035 0.000 1.015 24 V CB -0.789 31.067 31.823 0.055 0.000 0.642 24 V HN 0.467 nan 8.190 nan 0.000 0.446 25 R N 0.235 120.751 120.500 0.026 0.000 2.091 25 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 25 R C 2.456 178.768 176.300 0.019 0.000 1.136 25 R CA 1.825 57.937 56.100 0.021 0.000 0.959 25 R CB -0.652 29.658 30.300 0.017 0.000 0.856 25 R HN 0.515 nan 8.270 nan 0.000 0.437 26 S N 0.899 116.611 115.700 0.020 0.000 2.406 26 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 26 S C 2.084 176.693 174.600 0.014 0.000 1.020 26 S CA 0.941 59.152 58.200 0.018 0.000 0.965 26 S CB -0.048 63.164 63.200 0.021 0.000 0.798 26 S HN 0.440 nan 8.310 nan 0.000 0.488 27 A N 1.999 124.827 122.820 0.014 0.000 1.845 27 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 27 A C 2.050 179.642 177.584 0.013 0.000 1.195 27 A CA 1.231 53.274 52.037 0.011 0.000 0.616 27 A CB -0.873 18.134 19.000 0.011 0.000 0.832 27 A HN 0.351 nan 8.150 nan 0.000 0.443 28 L N -0.044 121.189 121.223 0.016 0.000 2.013 28 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 28 L C 2.762 179.641 176.870 0.015 0.000 1.073 28 L CA 2.503 57.353 54.840 0.017 0.000 0.753 28 L CB -1.455 40.617 42.059 0.021 0.000 0.890 28 L HN 0.408 nan 8.230 nan 0.000 0.432 29 T N -0.869 113.694 114.554 0.014 0.000 2.699 29 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 29 T C 1.510 176.217 174.700 0.011 0.000 1.036 29 T CA 1.407 63.514 62.100 0.013 0.000 1.147 29 T CB -0.144 68.732 68.868 0.014 0.000 0.862 29 T HN 0.266 nan 8.240 nan 0.000 0.446 30 E N 0.059 120.265 120.200 0.011 0.000 2.502 30 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 30 E C 1.534 178.138 176.600 0.008 0.000 1.062 30 E CA 0.356 56.761 56.400 0.009 0.000 0.867 30 E CB -0.295 29.409 29.700 0.007 0.000 0.888 30 E HN 0.616 nan 8.360 nan 0.000 0.510 31 G N 1.049 109.854 108.800 0.009 0.000 2.143 31 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 31 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 31 G C 0.368 175.273 174.900 0.009 0.000 0.991 31 G CA 0.378 45.483 45.100 0.009 0.000 0.689 31 G HN 0.231 nan 8.290 nan 0.000 0.522 32 L N -0.675 120.553 121.223 0.010 0.000 2.469 32 L HA 0.671 5.011 4.340 -0.000 0.000 0.253 32 L C 0.767 177.644 176.870 0.012 0.000 1.143 32 L CA -0.625 54.221 54.840 0.010 0.000 0.804 32 L CB 0.874 42.938 42.059 0.009 0.000 1.214 32 L HN 0.225 nan 8.230 nan 0.000 0.476 33 E N -0.282 119.925 120.200 0.013 0.000 2.199 33 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 33 E C -1.651 174.955 176.600 0.010 0.000 0.899 33 E CA -0.591 55.817 56.400 0.013 0.000 0.772 33 E CB 2.216 31.923 29.700 0.013 0.000 1.155 33 E HN 0.233 nan 8.360 nan 0.000 0.408 34 V N 4.181 124.101 119.914 0.010 0.000 2.487 34 V HA 0.418 4.537 4.120 -0.000 0.000 0.298 34 V C -0.420 175.669 176.094 -0.008 0.000 1.028 34 V CA -0.902 61.399 62.300 0.002 0.000 0.860 34 V CB 1.546 33.374 31.823 0.009 0.000 0.991 34 V HN 0.699 nan 8.190 nan 0.000 0.427 35 M N 3.655 123.238 119.600 -0.028 0.000 2.149 35 M HA 0.506 4.986 4.480 -0.000 0.000 0.342 35 M C 0.440 176.677 176.300 -0.105 0.000 1.068 35 M CA -0.239 55.026 55.300 -0.058 0.000 0.991 35 M CB 1.435 34.001 32.600 -0.057 0.000 1.596 35 M HN 0.801 nan 8.290 nan 0.000 0.439 36 G N 4.350 113.059 108.800 -0.153 0.000 2.325 36 G HA2 0.664 4.624 3.960 -0.000 0.000 0.298 36 G HA3 0.664 4.624 3.960 -0.000 0.000 0.298 36 G C -0.518 174.136 174.900 -0.409 0.000 1.134 36 G CA -0.476 44.468 45.100 -0.260 0.000 0.876 36 G HN 0.698 nan 8.290 nan 0.000 0.452 37 I N 2.054 122.394 120.570 -0.382 0.000 2.354 37 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 37 I C -0.535 175.345 176.117 -0.394 0.000 0.989 37 I CA -0.817 60.265 61.300 -0.364 0.000 1.188 37 I CB 1.246 39.109 38.000 -0.228 0.000 1.342 37 I HN 0.358 nan 8.210 nan 0.000 0.457 38 Y N 3.584 123.800 120.300 -0.141 0.000 2.326 38 Y HA 0.087 4.637 4.550 -0.000 0.000 0.333 38 Y C 0.879 176.687 175.900 -0.154 0.000 1.240 38 Y CA -0.425 57.590 58.100 -0.142 0.000 1.365 38 Y CB 0.263 38.665 38.460 -0.096 0.000 1.289 38 Y HN 0.583 nan 8.280 nan 0.000 0.548 39 D N 1.121 121.561 120.400 0.067 0.000 2.702 39 D HA -0.201 4.438 4.640 -0.000 0.000 0.233 39 D C 1.064 177.296 176.300 -0.114 0.000 1.164 39 D CA 1.514 55.496 54.000 -0.030 0.000 0.638 39 D CB -1.083 39.705 40.800 -0.019 0.000 1.041 39 D HN 1.019 nan 8.370 nan 0.000 0.422 40 G N -0.102 108.588 108.800 -0.184 0.000 2.651 40 G HA2 -0.457 3.502 3.960 -0.000 0.000 0.315 40 G HA3 -0.457 3.502 3.960 -0.000 0.000 0.315 40 G C 0.856 175.525 174.900 -0.385 0.000 1.258 40 G CA 0.623 45.523 45.100 -0.333 0.000 1.002 40 G HN 0.331 nan 8.290 nan 0.000 0.551 41 Y N 0.165 120.318 120.300 -0.245 0.000 2.314 41 Y HA 0.157 4.707 4.550 -0.000 0.000 0.293 41 Y C 2.871 178.494 175.900 -0.462 0.000 1.129 41 Y CA 1.514 59.385 58.100 -0.382 0.000 1.201 41 Y CB -0.706 37.389 38.460 -0.609 0.000 0.999 41 Y HN 0.467 nan 8.280 nan 0.000 0.541 42 L N 0.045 120.957 121.223 -0.518 0.000 2.012 42 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 42 L C 2.361 178.997 176.870 -0.390 0.000 1.073 42 L CA 2.413 56.708 54.840 -0.908 0.000 0.748 42 L CB -1.151 40.617 42.059 -0.484 0.000 0.891 42 L HN 0.166 nan 8.230 nan 0.000 0.431 43 G N -0.867 107.816 108.800 -0.195 0.000 2.484 43 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.218 43 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.218 43 G C 1.524 176.391 174.900 -0.055 0.000 1.130 43 G CA 0.762 45.820 45.100 -0.071 0.000 0.784 43 G HN 0.431 nan 8.290 nan 0.000 0.543 44 L N -0.624 120.563 121.223 -0.059 0.000 2.072 44 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 44 L C 2.430 179.357 176.870 0.096 0.000 1.079 44 L CA 1.482 56.331 54.840 0.016 0.000 0.752 44 L CB -0.684 41.413 42.059 0.062 0.000 0.906 44 L HN 0.276 nan 8.230 nan 0.000 0.436 45 Y N 1.010 121.303 120.300 -0.012 0.000 2.114 45 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 45 Y C 2.165 178.078 175.900 0.020 0.000 1.143 45 Y CA 2.201 60.341 58.100 0.067 0.000 1.135 45 Y CB -0.255 38.248 38.460 0.072 0.000 0.980 45 Y HN 0.371 nan 8.280 nan 0.000 0.499 46 E N -0.002 120.123 120.200 -0.125 0.000 2.512 46 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 46 E C 0.082 176.628 176.600 -0.090 0.000 1.083 46 E CA 0.707 57.019 56.400 -0.147 0.000 0.873 46 E CB -0.192 29.480 29.700 -0.047 0.000 0.897 46 E HN 0.434 nan 8.360 nan 0.000 0.514 47 D N 1.282 121.640 120.400 -0.070 0.000 2.811 47 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 47 D C -0.763 175.535 176.300 -0.004 0.000 1.157 47 D CA 0.620 54.597 54.000 -0.039 0.000 0.716 47 D CB -0.711 40.058 40.800 -0.051 0.000 1.077 47 D HN 0.142 nan 8.370 nan 0.000 0.428 48 R N 0.408 120.924 120.500 0.027 0.000 2.408 48 R HA 0.429 4.769 4.340 -0.000 0.000 0.308 48 R C 0.234 176.612 176.300 0.130 0.000 1.210 48 R CA 0.032 56.207 56.100 0.124 0.000 1.115 48 R CB 0.511 30.904 30.300 0.156 0.000 1.127 48 R HN 0.281 nan 8.270 nan 0.000 0.523 49 M N 1.112 120.739 119.600 0.045 0.000 2.761 49 M HA 0.601 5.080 4.480 -0.000 0.000 0.305 49 M C -0.891 175.381 176.300 -0.047 0.000 1.235 49 M CA -1.259 53.980 55.300 -0.102 0.000 0.850 49 M CB 2.476 35.026 32.600 -0.084 0.000 1.744 49 M HN 0.162 nan 8.290 nan 0.000 0.480 50 V N 0.918 120.745 119.914 -0.145 0.000 3.048 50 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 50 V C -1.752 174.316 176.094 -0.043 0.000 1.214 50 V CA -0.438 61.835 62.300 -0.044 0.000 0.984 50 V CB 2.557 34.377 31.823 -0.004 0.000 1.054 50 V HN 0.942 nan 8.190 nan 0.000 0.430 51 Q N 4.080 123.886 119.800 0.011 0.000 2.256 51 Q HA 0.664 5.004 4.340 -0.000 0.000 0.254 51 Q C -1.480 174.544 176.000 0.041 0.000 0.916 51 Q CA -0.324 55.489 55.803 0.016 0.000 0.932 51 Q CB 1.466 30.217 28.738 0.023 0.000 1.207 51 Q HN 0.758 nan 8.270 nan 0.000 0.426 52 L N 4.045 125.292 121.223 0.039 0.000 2.317 52 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 52 L C -0.520 176.382 176.870 0.054 0.000 1.024 52 L CA -0.911 53.968 54.840 0.066 0.000 0.810 52 L CB 1.361 43.475 42.059 0.092 0.000 1.240 52 L HN 0.802 nan 8.230 nan 0.000 0.427 53 D N 1.493 121.929 120.400 0.060 0.000 2.533 53 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 53 D C 0.562 176.897 176.300 0.058 0.000 1.056 53 D CA -0.864 53.173 54.000 0.062 0.000 1.054 53 D CB 1.079 41.924 40.800 0.075 0.000 1.400 53 D HN 0.212 nan 8.370 nan 0.000 0.533 54 R N -0.530 120.008 120.500 0.063 0.000 2.139 54 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 54 R C 1.605 177.932 176.300 0.045 0.000 1.145 54 R CA 1.238 57.368 56.100 0.050 0.000 0.976 54 R CB -0.729 29.608 30.300 0.062 0.000 0.866 54 R HN 0.571 nan 8.270 nan 0.000 0.449 55 Y N 1.654 121.937 120.300 -0.029 0.000 2.420 55 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 55 Y C 2.289 178.147 175.900 -0.071 0.000 1.119 55 Y CA 1.185 59.260 58.100 -0.042 0.000 1.229 55 Y CB 0.117 38.560 38.460 -0.029 0.000 1.026 55 Y HN 0.048 nan 8.280 nan 0.000 0.554 56 S N -0.843 114.772 115.700 -0.142 0.000 2.461 56 S HA -0.093 4.376 4.470 -0.000 0.000 0.228 56 S C 1.556 175.912 174.600 -0.407 0.000 1.005 56 S CA 0.880 58.928 58.200 -0.253 0.000 0.942 56 S CB -0.733 62.413 63.200 -0.089 0.000 0.776 56 S HN 0.356 nan 8.310 nan 0.000 0.514 57 V N 0.227 119.974 119.914 -0.279 0.000 3.578 57 V HA 0.264 4.384 4.120 -0.000 0.000 0.290 57 V C 1.919 177.890 176.094 -0.205 0.000 1.376 57 V CA 0.381 62.532 62.300 -0.248 0.000 1.083 57 V CB -0.570 31.212 31.823 -0.069 0.000 0.911 57 V HN 0.484 nan 8.190 nan 0.000 0.433 58 S N 0.595 116.145 115.700 -0.250 0.000 2.402 58 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 58 S C 1.320 175.817 174.600 -0.172 0.000 1.030 58 S CA 2.102 60.182 58.200 -0.201 0.000 1.003 58 S CB -0.501 62.536 63.200 -0.272 0.000 0.813 58 S HN 0.634 nan 8.310 nan 0.000 0.477 59 D N -0.662 119.611 120.400 -0.212 0.000 2.501 59 D HA 0.342 4.982 4.640 -0.000 0.000 0.226 59 D C 1.151 177.376 176.300 -0.124 0.000 1.198 59 D CA -0.049 53.861 54.000 -0.149 0.000 0.830 59 D CB 0.110 40.806 40.800 -0.172 0.000 1.014 59 D HN 0.207 nan 8.370 nan 0.000 0.496 60 M N -0.239 119.287 119.600 -0.123 0.000 2.435 60 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 60 M C 2.038 178.329 176.300 -0.015 0.000 1.104 60 M CA 0.342 55.598 55.300 -0.073 0.000 1.140 60 M CB -0.384 32.174 32.600 -0.070 0.000 1.372 60 M HN 0.210 nan 8.290 nan 0.000 0.456 61 I N 2.489 123.050 120.570 -0.016 0.000 2.143 61 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 61 I C 1.861 177.982 176.117 0.008 0.000 1.068 61 I CA 1.779 63.079 61.300 0.000 0.000 1.326 61 I CB -0.083 37.912 38.000 -0.007 0.000 1.028 61 I HN 0.430 nan 8.210 nan 0.000 0.412 62 N N 0.527 119.227 118.700 0.000 0.000 2.322 62 N HA -0.039 4.701 4.740 -0.000 0.000 0.194 62 N C 0.486 176.003 175.510 0.011 0.000 1.126 62 N CA 0.001 53.054 53.050 0.005 0.000 0.845 62 N CB -0.049 38.436 38.487 -0.003 0.000 0.976 62 N HN 0.254 nan 8.380 nan 0.000 0.475 63 R N 0.239 120.749 120.500 0.017 0.000 2.368 63 R HA 0.513 4.853 4.340 -0.000 0.000 0.302 63 R C 0.624 176.951 176.300 0.045 0.000 1.002 63 R CA -0.326 55.790 56.100 0.027 0.000 0.929 63 R CB 1.201 31.515 30.300 0.023 0.000 1.073 63 R HN 0.189 nan 8.270 nan 0.000 0.464 64 G N 1.108 109.933 108.800 0.042 0.000 2.651 64 G HA2 0.413 4.373 3.960 -0.000 0.000 0.260 64 G HA3 0.413 4.373 3.960 -0.000 0.000 0.260 64 G C 0.110 175.045 174.900 0.059 0.000 1.216 64 G CA -0.016 45.112 45.100 0.047 0.000 0.913 64 G HN 0.844 nan 8.290 nan 0.000 0.535 65 G N -1.339 107.495 108.800 0.057 0.000 2.578 65 G HA2 0.086 4.046 3.960 -0.000 0.000 0.275 65 G HA3 0.086 4.046 3.960 -0.000 0.000 0.275 65 G C 0.354 175.292 174.900 0.062 0.000 1.271 65 G CA 0.830 45.964 45.100 0.056 0.000 0.941 65 G HN 1.811 nan 8.290 nan 0.000 0.564 66 T N -0.319 114.265 114.554 0.051 0.000 2.840 66 T HA 0.558 4.907 4.350 -0.000 0.000 0.287 66 T C 1.132 175.855 174.700 0.039 0.000 0.991 66 T CA 0.525 62.636 62.100 0.018 0.000 0.964 66 T CB 0.669 69.507 68.868 -0.049 0.000 0.954 66 T HN 1.510 nan 8.240 nan 0.000 0.438 67 F N 4.770 124.735 119.950 0.025 0.000 2.293 67 F HA 0.202 4.729 4.527 -0.000 0.000 0.300 67 F C 1.282 177.139 175.800 0.093 0.000 1.086 67 F CA 0.734 58.759 58.000 0.042 0.000 1.375 67 F CB -0.529 38.488 39.000 0.027 0.000 1.045 67 F HN 0.468 nan 8.300 nan 0.000 0.516 68 L N 0.736 121.660 121.223 -0.498 0.000 2.341 68 L HA 0.288 4.628 4.340 -0.000 0.000 0.214 68 L C 1.326 178.201 176.870 0.008 0.000 1.115 68 L CA 0.471 55.138 54.840 -0.289 0.000 0.820 68 L CB -1.209 40.528 42.059 -0.537 0.000 0.944 68 L HN 0.514 nan 8.230 nan 0.000 0.452 69 G N 0.162 108.940 108.800 -0.036 0.000 2.787 69 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.685 69 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.685 69 G C -0.526 174.351 174.900 -0.040 0.000 1.437 69 G CA -0.190 44.905 45.100 -0.008 0.000 0.872 69 G HN 0.191 nan 8.290 nan 0.000 0.566 70 S N -0.367 115.317 115.700 -0.027 0.000 2.541 70 S HA 1.004 5.474 4.470 -0.000 0.000 0.280 70 S C 0.080 174.674 174.600 -0.011 0.000 1.112 70 S CA 0.844 59.023 58.200 -0.035 0.000 0.925 70 S CB 1.521 64.704 63.200 -0.028 0.000 1.067 70 S HN 2.448 nan 8.310 nan 0.000 0.479 71 A N 2.253 125.068 122.820 -0.009 0.000 2.515 71 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 71 A C -0.242 177.385 177.584 0.072 0.000 1.094 71 A CA -0.690 51.362 52.037 0.025 0.000 0.718 71 A CB 1.271 20.278 19.000 0.011 0.000 1.307 71 A HN 1.348 nan 8.150 nan 0.000 0.408 72 R N 0.352 120.914 120.500 0.102 0.000 2.196 72 R HA 0.630 4.970 4.340 -0.000 0.000 0.340 72 R C -1.131 175.311 176.300 0.238 0.000 1.043 72 R CA -0.191 55.995 56.100 0.142 0.000 0.883 72 R CB -0.147 30.215 30.300 0.103 0.000 1.078 72 R HN 1.275 nan 8.270 nan 0.000 0.462 73 F N 6.381 126.370 119.950 0.065 0.000 2.550 73 F HA 0.423 4.950 4.527 -0.000 0.000 0.348 73 F C -1.792 174.057 175.800 0.081 0.000 1.219 73 F CA -2.938 55.100 58.000 0.063 0.000 1.203 73 F CB 2.478 41.524 39.000 0.077 0.000 1.436 73 F HN 0.451 nan 8.300 nan 0.000 0.541 74 P HA -0.131 nan 4.420 nan 0.000 0.223 74 P C 0.873 178.078 177.300 -0.158 0.000 1.151 74 P CA 1.115 64.199 63.100 -0.025 0.000 0.787 74 P CB 0.351 32.049 31.700 -0.003 0.000 0.788 75 E N -1.103 118.868 120.200 -0.381 0.000 2.396 75 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 75 E C 1.398 177.651 176.600 -0.579 0.000 1.023 75 E CA 0.597 56.651 56.400 -0.576 0.000 0.857 75 E CB -1.127 28.016 29.700 -0.929 0.000 0.775 75 E HN 0.249 nan 8.360 nan 0.000 0.525 76 F N 0.636 120.223 119.950 -0.605 0.000 2.451 76 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 76 F C 2.495 178.147 175.800 -0.246 0.000 1.101 76 F CA 1.335 59.121 58.000 -0.356 0.000 1.436 76 F CB -0.187 38.684 39.000 -0.214 0.000 1.074 76 F HN 0.038 nan 8.300 nan 0.000 0.553 77 R N 0.200 120.610 120.500 -0.151 0.000 2.120 77 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 77 R C 0.902 177.086 176.300 -0.194 0.000 1.123 77 R CA 1.527 57.544 56.100 -0.138 0.000 0.975 77 R CB -1.514 28.736 30.300 -0.083 0.000 0.866 77 R HN 0.365 nan 8.270 nan 0.000 0.446 78 D N 0.529 120.787 120.400 -0.235 0.000 2.348 78 D HA -0.038 4.602 4.640 -0.000 0.000 0.253 78 D C 1.099 177.244 176.300 -0.258 0.000 1.161 78 D CA 0.131 54.003 54.000 -0.213 0.000 0.876 78 D CB 1.116 41.798 40.800 -0.197 0.000 1.160 78 D HN 0.625 nan 8.370 nan 0.000 0.459 79 E N 3.049 123.137 120.200 -0.187 0.000 2.347 79 E HA -0.177 4.172 4.350 -0.000 0.000 0.196 79 E C 0.695 177.219 176.600 -0.126 0.000 1.008 79 E CA 0.431 56.727 56.400 -0.173 0.000 0.852 79 E CB -0.055 29.578 29.700 -0.110 0.000 0.783 79 E HN 0.347 nan 8.360 nan 0.000 0.505 80 N N 0.687 119.328 118.700 -0.097 0.000 2.270 80 N HA -0.051 4.688 4.740 -0.000 0.000 0.181 80 N C 1.768 177.283 175.510 0.009 0.000 1.016 80 N CA 0.787 53.816 53.050 -0.035 0.000 0.870 80 N CB 0.024 38.498 38.487 -0.022 0.000 0.979 80 N HN 0.265 nan 8.380 nan 0.000 0.431 81 I N 1.287 121.816 120.570 -0.068 0.000 2.333 81 I HA -0.116 4.054 4.170 -0.000 0.000 0.246 81 I C 2.383 178.520 176.117 0.032 0.000 1.106 81 I CA 0.623 61.913 61.300 -0.017 0.000 1.411 81 I CB 0.117 37.928 38.000 -0.314 0.000 1.082 81 I HN -0.014 nan 8.210 nan 0.000 0.420 82 R N 0.331 120.679 120.500 -0.254 0.000 2.091 82 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 82 R C 2.322 178.585 176.300 -0.061 0.000 1.136 82 R CA 1.553 57.439 56.100 -0.357 0.000 0.959 82 R CB -0.663 29.339 30.300 -0.498 0.000 0.856 82 R HN 0.398 nan 8.270 nan 0.000 0.437 83 A N 0.765 123.575 122.820 -0.016 0.000 1.908 83 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 83 A C 2.406 180.036 177.584 0.077 0.000 1.181 83 A CA 1.567 53.627 52.037 0.038 0.000 0.627 83 A CB -0.611 18.408 19.000 0.030 0.000 0.818 83 A HN 0.125 nan 8.150 nan 0.000 0.445 84 V N -0.145 119.852 119.914 0.138 0.000 2.233 84 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 84 V C 3.092 179.246 176.094 0.099 0.000 1.050 84 V CA 2.111 64.486 62.300 0.124 0.000 1.010 84 V CB -1.400 30.526 31.823 0.172 0.000 0.637 84 V HN 0.654 nan 8.190 nan 0.000 0.444 85 A N -0.035 122.913 122.820 0.212 0.000 1.915 85 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 85 A C 2.175 179.773 177.584 0.024 0.000 1.198 85 A CA 2.522 54.679 52.037 0.201 0.000 0.647 85 A CB -0.735 18.519 19.000 0.424 0.000 0.825 85 A HN 0.534 nan 8.150 nan 0.000 0.456 86 I N -0.748 119.813 120.570 -0.015 0.000 2.208 86 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 86 I C 2.592 178.676 176.117 -0.056 0.000 1.097 86 I CA 1.448 62.674 61.300 -0.123 0.000 1.363 86 I CB -0.504 37.535 38.000 0.065 0.000 1.051 86 I HN 0.364 nan 8.210 nan 0.000 0.413 87 E N 1.012 121.221 120.200 0.016 0.000 2.031 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 87 E C 1.897 178.499 176.600 0.004 0.000 0.994 87 E CA 1.095 57.514 56.400 0.032 0.000 0.800 87 E CB -0.504 29.212 29.700 0.028 0.000 0.752 87 E HN 0.529 nan 8.360 nan 0.000 0.447 88 N N 1.010 119.698 118.700 -0.020 0.000 2.149 88 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 88 N C 2.194 177.675 175.510 -0.048 0.000 1.019 88 N CA 0.748 53.779 53.050 -0.031 0.000 0.857 88 N CB -0.397 38.068 38.487 -0.036 0.000 0.997 88 N HN 0.184 nan 8.380 nan 0.000 0.426 89 L N 1.342 122.495 121.223 -0.117 0.000 1.976 89 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 89 L C 2.447 179.311 176.870 -0.009 0.000 1.071 89 L CA 1.335 56.071 54.840 -0.174 0.000 0.746 89 L CB -0.438 41.272 42.059 -0.582 0.000 0.890 89 L HN 0.120 nan 8.230 nan 0.000 0.432 90 K N 0.670 121.109 120.400 0.065 0.000 2.034 90 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 90 K C 2.012 178.669 176.600 0.095 0.000 1.051 90 K CA 2.233 58.628 56.287 0.181 0.000 0.931 90 K CB -0.188 32.430 32.500 0.197 0.000 0.715 90 K HN 0.221 nan 8.250 nan 0.000 0.446 91 K N 0.572 121.005 120.400 0.054 0.000 2.362 91 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 91 K C 1.560 178.174 176.600 0.024 0.000 1.046 91 K CA 1.229 57.536 56.287 0.033 0.000 0.952 91 K CB 0.175 32.686 32.500 0.019 0.000 0.753 91 K HN -0.051 nan 8.250 nan 0.000 0.466 92 R N -0.279 120.234 120.500 0.021 0.000 2.308 92 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 92 R C 0.552 176.868 176.300 0.026 0.000 0.898 92 R CA 0.729 56.837 56.100 0.014 0.000 1.046 92 R CB 0.376 30.674 30.300 -0.004 0.000 1.026 92 R HN 0.537 nan 8.270 nan 0.000 0.512 93 G N 1.952 110.780 108.800 0.047 0.000 2.160 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 93 G C 0.098 175.040 174.900 0.070 0.000 1.022 93 G CA -0.083 45.053 45.100 0.059 0.000 0.741 93 G HN 0.250 nan 8.290 nan 0.000 0.508 94 I N 1.017 121.635 120.570 0.080 0.000 2.337 94 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 94 I C 0.882 177.115 176.117 0.193 0.000 1.046 94 I CA -0.545 60.807 61.300 0.086 0.000 1.324 94 I CB 0.868 38.882 38.000 0.024 0.000 1.409 94 I HN 0.015 nan 8.210 nan 0.000 0.494 95 D N 5.343 125.836 120.400 0.156 0.000 2.216 95 D HA 0.178 4.818 4.640 -0.000 0.000 0.208 95 D C 0.536 176.962 176.300 0.211 0.000 0.960 95 D CA 0.669 54.776 54.000 0.178 0.000 0.861 95 D CB 0.576 41.425 40.800 0.082 0.000 0.985 95 D HN 0.575 nan 8.370 nan 0.000 0.493 96 A N -0.286 122.626 122.820 0.153 0.000 2.602 96 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 96 A C -1.842 175.792 177.584 0.083 0.000 1.114 96 A CA -0.465 51.651 52.037 0.132 0.000 0.683 96 A CB 1.341 20.385 19.000 0.074 0.000 1.281 96 A HN 0.017 nan 8.150 nan 0.000 0.416 97 L N -0.291 120.976 121.223 0.073 0.000 2.350 97 L HA 0.750 5.089 4.340 -0.000 0.000 0.260 97 L C -0.876 176.001 176.870 0.013 0.000 1.015 97 L CA -0.526 54.334 54.840 0.034 0.000 0.821 97 L CB 2.322 44.409 42.059 0.047 0.000 1.370 97 L HN 0.520 nan 8.230 nan 0.000 0.416 98 V N 2.270 122.176 119.914 -0.014 0.000 2.483 98 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 98 V C -0.746 175.325 176.094 -0.038 0.000 1.027 98 V CA -0.756 61.530 62.300 -0.024 0.000 0.855 98 V CB 1.920 33.728 31.823 -0.025 0.000 0.995 98 V HN 0.401 nan 8.190 nan 0.000 0.424 99 V N 6.207 126.107 119.914 -0.022 0.000 2.495 99 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 99 V C -0.346 175.767 176.094 0.031 0.000 1.031 99 V CA -0.440 61.844 62.300 -0.027 0.000 0.871 99 V CB 1.971 33.815 31.823 0.035 0.000 0.988 99 V HN 0.724 nan 8.190 nan 0.000 0.432 100 I N 4.244 124.817 120.570 0.004 0.000 2.382 100 I HA 0.846 5.016 4.170 -0.000 0.000 0.286 100 I C 0.617 176.769 176.117 0.059 0.000 1.002 100 I CA 0.097 61.431 61.300 0.055 0.000 1.135 100 I CB 1.521 39.532 38.000 0.018 0.000 1.288 100 I HN 0.856 nan 8.210 nan 0.000 0.448 101 G N 3.721 112.594 108.800 0.121 0.000 2.360 101 G HA2 0.437 4.397 3.960 -0.000 0.000 0.276 101 G HA3 0.437 4.397 3.960 -0.000 0.000 0.276 101 G C -0.692 174.216 174.900 0.013 0.000 1.256 101 G CA -0.134 45.004 45.100 0.063 0.000 0.890 101 G HN 0.725 nan 8.290 nan 0.000 0.486 102 G N -0.877 107.893 108.800 -0.050 0.000 2.563 102 G HA2 0.444 4.404 3.960 -0.000 0.000 0.283 102 G HA3 0.444 4.404 3.960 -0.000 0.000 0.283 102 G C 0.794 175.439 174.900 -0.424 0.000 1.309 102 G CA 0.936 45.930 45.100 -0.176 0.000 1.022 102 G HN 0.831 nan 8.290 nan 0.000 0.501 103 D N -1.308 118.820 120.400 -0.454 0.000 2.219 103 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 103 D C 2.164 178.379 176.300 -0.142 0.000 0.970 103 D CA 1.201 54.892 54.000 -0.516 0.000 0.851 103 D CB -0.805 39.808 40.800 -0.312 0.000 0.943 103 D HN 0.459 nan 8.370 nan 0.000 0.488 104 G N 0.696 109.458 108.800 -0.063 0.000 2.469 104 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 104 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 104 G C 1.693 176.666 174.900 0.122 0.000 1.150 104 G CA 1.663 46.784 45.100 0.036 0.000 0.763 104 G HN 0.507 nan 8.290 nan 0.000 0.561 105 S N -0.846 114.946 115.700 0.154 0.000 2.481 105 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 105 S C 2.055 176.930 174.600 0.459 0.000 0.996 105 S CA 0.719 59.123 58.200 0.339 0.000 0.942 105 S CB -0.403 62.945 63.200 0.245 0.000 0.768 105 S HN 0.346 nan 8.310 nan 0.000 0.520 106 Y N 1.334 121.725 120.300 0.151 0.000 2.314 106 Y HA 0.221 4.771 4.550 -0.000 0.000 0.293 106 Y C 2.535 178.506 175.900 0.118 0.000 1.129 106 Y CA -0.014 58.163 58.100 0.129 0.000 1.201 106 Y CB -0.704 37.815 38.460 0.097 0.000 0.999 106 Y HN 0.262 nan 8.280 nan 0.000 0.541 107 M N -0.628 119.127 119.600 0.259 0.000 2.080 107 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 107 M C 2.499 178.883 176.300 0.141 0.000 1.068 107 M CA 1.668 57.062 55.300 0.158 0.000 1.109 107 M CB -1.710 30.956 32.600 0.109 0.000 1.342 107 M HN 0.317 nan 8.290 nan 0.000 0.405 108 G N -0.370 108.503 108.800 0.122 0.000 2.450 108 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 108 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 108 G C 1.603 176.629 174.900 0.209 0.000 1.130 108 G CA 1.229 46.379 45.100 0.082 0.000 0.760 108 G HN 0.567 nan 8.290 nan 0.000 0.557 109 A N -0.114 122.854 122.820 0.247 0.000 1.968 109 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 109 A C 2.256 179.930 177.584 0.151 0.000 1.169 109 A CA 1.975 54.140 52.037 0.214 0.000 0.638 109 A CB -0.291 18.811 19.000 0.169 0.000 0.812 109 A HN 0.353 nan 8.150 nan 0.000 0.446 110 M N -0.270 119.409 119.600 0.131 0.000 2.067 110 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 110 M C 2.009 178.367 176.300 0.096 0.000 1.069 110 M CA 1.463 56.823 55.300 0.099 0.000 1.117 110 M CB -0.532 32.122 32.600 0.091 0.000 1.334 110 M HN 0.258 nan 8.290 nan 0.000 0.407 111 R N 0.327 120.886 120.500 0.098 0.000 2.080 111 R HA -0.059 4.281 4.340 -0.000 0.000 0.236 111 R C 2.266 178.638 176.300 0.119 0.000 1.137 111 R CA 1.709 57.854 56.100 0.075 0.000 0.943 111 R CB -1.801 28.512 30.300 0.022 0.000 0.846 111 R HN 0.478 nan 8.270 nan 0.000 0.431 112 L N 0.404 121.737 121.223 0.182 0.000 2.265 112 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 112 L C 2.178 179.202 176.870 0.258 0.000 1.117 112 L CA 1.309 56.302 54.840 0.255 0.000 0.782 112 L CB -0.831 41.395 42.059 0.278 0.000 0.914 112 L HN 0.156 nan 8.230 nan 0.000 0.441 113 T N -0.577 114.080 114.554 0.171 0.000 2.770 113 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 113 T C 1.729 176.481 174.700 0.086 0.000 1.039 113 T CA 1.275 63.449 62.100 0.123 0.000 1.142 113 T CB -0.142 68.779 68.868 0.089 0.000 0.868 113 T HN 0.411 nan 8.240 nan 0.000 0.435 114 E N 1.006 121.253 120.200 0.079 0.000 2.160 114 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 114 E C 1.497 178.124 176.600 0.045 0.000 0.991 114 E CA 0.823 57.253 56.400 0.050 0.000 0.810 114 E CB -0.125 29.601 29.700 0.042 0.000 0.742 114 E HN 0.366 nan 8.360 nan 0.000 0.466 115 M N -0.272 119.383 119.600 0.092 0.000 2.581 115 M HA 0.149 4.629 4.480 -0.000 0.000 0.224 115 M C 0.910 177.208 176.300 -0.003 0.000 1.171 115 M CA 0.545 55.908 55.300 0.105 0.000 0.993 115 M CB 0.151 32.883 32.600 0.220 0.000 1.685 115 M HN 0.282 nan 8.290 nan 0.000 0.479 116 G N 1.374 110.122 108.800 -0.086 0.000 2.136 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 116 G C -0.332 174.258 174.900 -0.516 0.000 0.989 116 G CA -0.325 44.592 45.100 -0.305 0.000 0.682 116 G HN 0.476 nan 8.290 nan 0.000 0.522 117 F N 1.211 121.183 119.950 0.036 0.000 2.552 117 F HA 0.430 4.957 4.527 -0.000 0.000 0.369 117 F C -2.040 173.786 175.800 0.043 0.000 1.112 117 F CA -2.733 55.292 58.000 0.042 0.000 1.129 117 F CB 1.956 40.992 39.000 0.061 0.000 1.360 117 F HN -0.153 nan 8.300 nan 0.000 0.473 118 P HA 0.038 nan 4.420 nan 0.000 0.262 118 P C -0.483 176.876 177.300 0.098 0.000 1.199 118 P CA 0.102 63.257 63.100 0.092 0.000 0.763 118 P CB 0.558 32.284 31.700 0.044 0.000 0.790 119 C N 5.342 124.692 119.300 0.083 0.000 2.493 119 C HA 0.633 5.092 4.460 -0.000 0.000 0.326 119 C C 0.111 175.100 174.990 -0.000 0.000 1.200 119 C CA -0.518 58.535 59.018 0.059 0.000 1.739 119 C CB 1.053 28.852 27.740 0.099 0.000 2.300 119 C HN 0.445 nan 8.230 nan 0.000 0.500 120 I N 2.368 122.917 120.570 -0.035 0.000 2.466 120 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 120 I C 0.483 176.534 176.117 -0.111 0.000 1.026 120 I CA 0.103 61.348 61.300 -0.092 0.000 1.078 120 I CB 1.084 39.019 38.000 -0.109 0.000 1.249 120 I HN 0.876 nan 8.210 nan 0.000 0.429 121 G N 6.852 115.513 108.800 -0.232 0.000 2.356 121 G HA2 0.697 4.657 3.960 -0.000 0.000 0.322 121 G HA3 0.697 4.657 3.960 -0.000 0.000 0.322 121 G C -0.781 174.034 174.900 -0.142 0.000 1.125 121 G CA -0.471 44.428 45.100 -0.334 0.000 0.885 121 G HN 0.455 nan 8.290 nan 0.000 0.467 122 L N 3.641 124.917 121.223 0.089 0.000 2.333 122 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 122 L C -2.148 174.909 176.870 0.312 0.000 1.004 122 L CA -2.248 52.696 54.840 0.172 0.000 0.820 122 L CB 2.826 44.951 42.059 0.110 0.000 1.247 122 L HN 0.348 nan 8.230 nan 0.000 0.416 123 P HA 0.110 nan 4.420 nan 0.000 0.274 123 P C -0.168 177.231 177.300 0.166 0.000 1.291 123 P CA 0.050 63.299 63.100 0.249 0.000 0.815 123 P CB 0.837 32.675 31.700 0.229 0.000 0.897 124 G N 1.749 110.623 108.800 0.123 0.000 2.588 124 G HA2 0.527 4.486 3.960 -0.000 0.000 0.312 124 G HA3 0.527 4.486 3.960 -0.000 0.000 0.312 124 G C -0.962 173.984 174.900 0.077 0.000 1.257 124 G CA -0.427 44.734 45.100 0.102 0.000 0.994 124 G HN 0.496 nan 8.290 nan 0.000 0.498 125 T N 1.625 116.237 114.554 0.097 0.000 3.289 125 T HA 0.169 4.519 4.350 -0.000 0.000 0.370 125 T C 1.197 175.970 174.700 0.122 0.000 1.546 125 T CA -0.273 61.877 62.100 0.083 0.000 1.144 125 T CB 0.684 69.584 68.868 0.053 0.000 1.379 125 T HN 0.726 nan 8.240 nan 0.000 0.478 126 I N 1.661 122.289 120.570 0.096 0.000 2.546 126 I HA 0.168 4.338 4.170 -0.000 0.000 0.255 126 I C 1.594 177.820 176.117 0.181 0.000 1.163 126 I CA 1.428 62.791 61.300 0.105 0.000 1.457 126 I CB -0.266 37.748 38.000 0.025 0.000 1.092 126 I HN 0.592 nan 8.210 nan 0.000 0.434 127 D N -0.100 120.385 120.400 0.141 0.000 2.349 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.224 127 D C 1.168 177.553 176.300 0.141 0.000 1.029 127 D CA 0.395 54.485 54.000 0.151 0.000 0.879 127 D CB -0.405 40.437 40.800 0.070 0.000 0.906 127 D HN 0.452 nan 8.370 nan 0.000 0.528 128 N N -0.553 118.211 118.700 0.106 0.000 2.936 128 N HA -0.210 4.529 4.740 -0.000 0.000 0.236 128 N C -0.620 174.837 175.510 -0.087 0.000 0.930 128 N CA 1.129 54.119 53.050 -0.099 0.000 0.966 128 N CB -1.705 36.459 38.487 -0.539 0.000 1.090 128 N HN 0.254 nan 8.380 nan 0.000 0.592 129 D N 0.656 121.042 120.400 -0.023 0.000 2.911 129 D HA 0.208 4.848 4.640 -0.000 0.000 0.233 129 D C -0.276 176.003 176.300 -0.036 0.000 1.134 129 D CA 0.519 54.510 54.000 -0.015 0.000 1.011 129 D CB -0.493 40.332 40.800 0.041 0.000 1.174 129 D HN 0.449 nan 8.370 nan 0.000 0.440 130 I N 0.990 121.532 120.570 -0.048 0.000 2.533 130 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 130 I C 0.009 176.112 176.117 -0.023 0.000 1.056 130 I CA -1.068 60.204 61.300 -0.047 0.000 1.057 130 I CB 1.974 39.944 38.000 -0.050 0.000 1.240 130 I HN -0.316 nan 8.210 nan 0.000 0.423 131 K N 3.013 123.406 120.400 -0.012 0.000 2.144 131 K HA 0.640 4.960 4.320 -0.000 0.000 0.270 131 K C 0.794 177.396 176.600 0.004 0.000 1.005 131 K CA 0.303 56.574 56.287 -0.026 0.000 0.932 131 K CB 0.971 33.443 32.500 -0.046 0.000 1.021 131 K HN 0.853 nan 8.250 nan 0.000 0.462 132 G N 0.410 109.176 108.800 -0.055 0.000 2.141 132 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 132 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 132 G C 0.007 174.995 174.900 0.147 0.000 0.982 132 G CA 0.296 45.355 45.100 -0.067 0.000 0.662 132 G HN 0.650 nan 8.290 nan 0.000 0.527 133 T N -0.666 113.924 114.554 0.060 0.000 2.952 133 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 133 T C 0.745 175.395 174.700 -0.082 0.000 1.064 133 T CA 0.164 62.297 62.100 0.056 0.000 1.008 133 T CB 1.269 70.208 68.868 0.119 0.000 1.078 133 T HN -0.057 nan 8.240 nan 0.000 0.459 134 D N 2.072 122.392 120.400 -0.134 0.000 2.084 134 D HA 0.037 4.677 4.640 -0.000 0.000 0.194 134 D C -0.068 175.751 176.300 -0.802 0.000 0.990 134 D CA 1.882 55.621 54.000 -0.435 0.000 0.826 134 D CB 0.105 40.670 40.800 -0.390 0.000 0.971 134 D HN 0.500 nan 8.370 nan 0.000 0.453 135 Y N -1.098 119.219 120.300 0.028 0.000 2.536 135 Y HA 0.390 4.940 4.550 -0.000 0.000 0.347 135 Y C 0.411 176.374 175.900 0.105 0.000 1.000 135 Y CA -1.310 56.807 58.100 0.030 0.000 1.051 135 Y CB 1.801 40.423 38.460 0.270 0.000 1.259 135 Y HN -0.306 nan 8.280 nan 0.000 0.468 136 T N -0.749 113.980 114.554 0.291 0.000 2.888 136 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 136 T C -0.409 174.484 174.700 0.322 0.000 1.017 136 T CA -0.790 61.457 62.100 0.245 0.000 1.022 136 T CB 0.858 69.814 68.868 0.148 0.000 1.013 136 T HN 0.436 nan 8.240 nan 0.000 0.465 137 I N 2.741 123.467 120.570 0.260 0.000 2.668 137 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 137 I C 1.612 177.857 176.117 0.213 0.000 1.168 137 I CA 1.402 62.847 61.300 0.242 0.000 1.424 137 I CB 0.151 38.255 38.000 0.173 0.000 1.377 137 I HN 1.160 nan 8.210 nan 0.000 0.560 138 G N 5.030 113.963 108.800 0.221 0.000 2.284 138 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 138 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 138 G C 0.783 175.768 174.900 0.141 0.000 1.009 138 G CA 0.338 45.531 45.100 0.156 0.000 0.625 138 G HN 0.585 nan 8.290 nan 0.000 0.501 139 F N 1.185 121.161 119.950 0.044 0.000 2.025 139 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 139 F C 2.413 178.089 175.800 -0.207 0.000 1.132 139 F CA 2.861 60.805 58.000 -0.093 0.000 1.191 139 F CB -0.343 38.589 39.000 -0.112 0.000 0.963 139 F HN 0.131 nan 8.300 nan 0.000 0.481 140 F N 0.624 120.476 119.950 -0.164 0.000 2.202 140 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 140 F C 2.519 178.195 175.800 -0.207 0.000 1.082 140 F CA 1.905 59.739 58.000 -0.276 0.000 1.313 140 F CB -1.331 37.531 39.000 -0.230 0.000 1.024 140 F HN -0.025 nan 8.300 nan 0.000 0.495 141 T N -0.353 114.214 114.554 0.023 0.000 2.701 141 T HA -0.162 4.187 4.350 -0.000 0.000 0.263 141 T C 2.344 176.992 174.700 -0.087 0.000 1.040 141 T CA 1.298 63.396 62.100 -0.003 0.000 1.147 141 T CB -0.765 68.126 68.868 0.037 0.000 0.865 141 T HN 0.281 nan 8.240 nan 0.000 0.426 142 A N 1.515 124.247 122.820 -0.147 0.000 1.883 142 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 142 A C 2.276 179.708 177.584 -0.254 0.000 1.186 142 A CA 1.617 53.545 52.037 -0.182 0.000 0.624 142 A CB -0.975 17.909 19.000 -0.192 0.000 0.822 142 A HN 0.406 nan 8.150 nan 0.000 0.444 143 L N -0.093 120.869 121.223 -0.435 0.000 2.012 143 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 143 L C 2.519 179.268 176.870 -0.203 0.000 1.073 143 L CA 2.702 57.289 54.840 -0.420 0.000 0.748 143 L CB -0.733 40.912 42.059 -0.689 0.000 0.891 143 L HN 0.282 nan 8.230 nan 0.000 0.431 144 S N -1.222 114.402 115.700 -0.127 0.000 2.382 144 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 144 S C 1.769 176.333 174.600 -0.060 0.000 1.027 144 S CA 1.592 59.754 58.200 -0.063 0.000 0.991 144 S CB -0.453 62.731 63.200 -0.026 0.000 0.823 144 S HN 0.639 nan 8.310 nan 0.000 0.469 145 T N 1.905 116.417 114.554 -0.071 0.000 2.674 145 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 145 T C 1.962 176.625 174.700 -0.061 0.000 1.039 145 T CA 1.372 63.439 62.100 -0.056 0.000 1.150 145 T CB -0.448 68.388 68.868 -0.054 0.000 0.864 145 T HN 0.206 nan 8.240 nan 0.000 0.427 146 V N 1.464 121.326 119.914 -0.087 0.000 2.287 146 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 146 V C 2.704 178.761 176.094 -0.062 0.000 1.053 146 V CA 1.455 63.707 62.300 -0.080 0.000 1.027 146 V CB -0.860 30.901 31.823 -0.103 0.000 0.646 146 V HN 0.316 nan 8.190 nan 0.000 0.447 147 V N 0.455 120.328 119.914 -0.067 0.000 2.343 147 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 147 V C 2.515 178.590 176.094 -0.032 0.000 1.051 147 V CA 2.285 64.557 62.300 -0.046 0.000 1.036 147 V CB -0.770 31.026 31.823 -0.045 0.000 0.654 147 V HN 0.767 nan 8.190 nan 0.000 0.451 148 E N 0.961 121.142 120.200 -0.032 0.000 2.110 148 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 148 E C 2.148 178.736 176.600 -0.020 0.000 0.988 148 E CA 1.529 57.915 56.400 -0.022 0.000 0.804 148 E CB -0.213 29.475 29.700 -0.021 0.000 0.745 148 E HN 0.548 nan 8.360 nan 0.000 0.458 149 A N 1.303 124.108 122.820 -0.025 0.000 1.877 149 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 149 A C 2.213 179.787 177.584 -0.017 0.000 1.186 149 A CA 1.412 53.436 52.037 -0.022 0.000 0.620 149 A CB -0.649 18.335 19.000 -0.027 0.000 0.822 149 A HN 0.339 nan 8.150 nan 0.000 0.443 150 I N 0.099 120.658 120.570 -0.019 0.000 2.208 150 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 150 I C 1.861 177.976 176.117 -0.003 0.000 1.097 150 I CA 1.521 62.815 61.300 -0.009 0.000 1.363 150 I CB -0.405 37.589 38.000 -0.011 0.000 1.051 150 I HN 0.256 nan 8.210 nan 0.000 0.413 151 D N 0.589 120.985 120.400 -0.007 0.000 2.123 151 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 151 D C 2.349 178.644 176.300 -0.007 0.000 0.992 151 D CA 1.214 55.211 54.000 -0.006 0.000 0.833 151 D CB -0.221 40.574 40.800 -0.009 0.000 0.954 151 D HN 0.276 nan 8.370 nan 0.000 0.455 152 R N 0.031 120.526 120.500 -0.008 0.000 2.073 152 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 152 R C 2.577 178.874 176.300 -0.006 0.000 1.134 152 R CA 0.682 56.777 56.100 -0.008 0.000 0.952 152 R CB -0.398 29.897 30.300 -0.008 0.000 0.850 152 R HN 0.205 nan 8.270 nan 0.000 0.433 153 L N 0.151 121.373 121.223 -0.002 0.000 2.083 153 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 153 L C 2.636 179.510 176.870 0.005 0.000 1.083 153 L CA 1.151 55.993 54.840 0.004 0.000 0.752 153 L CB -0.294 41.769 42.059 0.006 0.000 0.899 153 L HN 0.131 nan 8.230 nan 0.000 0.433 154 R N 0.420 120.922 120.500 0.003 0.000 2.092 154 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 154 R C 1.783 178.041 176.300 -0.071 0.000 1.119 154 R CA 1.602 57.699 56.100 -0.005 0.000 0.970 154 R CB -0.416 29.895 30.300 0.018 0.000 0.864 154 R HN 0.235 nan 8.270 nan 0.000 0.440 155 D N -0.833 119.537 120.400 -0.050 0.000 2.092 155 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 155 D C 1.636 177.899 176.300 -0.060 0.000 0.994 155 D CA 2.020 55.985 54.000 -0.058 0.000 0.828 155 D CB -0.552 40.229 40.800 -0.031 0.000 0.963 155 D HN 0.302 nan 8.370 nan 0.000 0.450 156 T N -0.712 113.834 114.554 -0.013 0.000 2.851 156 T HA -0.061 4.289 4.350 -0.000 0.000 0.262 156 T C 2.134 176.872 174.700 0.064 0.000 1.043 156 T CA 1.410 63.544 62.100 0.057 0.000 1.140 156 T CB -0.183 68.730 68.868 0.074 0.000 0.872 156 T HN -0.059 nan 8.240 nan 0.000 0.446 157 S N 0.895 116.597 115.700 0.004 0.000 2.359 157 S HA -0.120 4.349 4.470 -0.000 0.000 0.223 157 S C 2.415 176.953 174.600 -0.103 0.000 1.039 157 S CA 1.649 59.852 58.200 0.006 0.000 1.042 157 S CB -0.637 62.587 63.200 0.039 0.000 0.915 157 S HN 0.509 nan 8.310 nan 0.000 0.439 158 S N 1.158 116.634 115.700 -0.373 0.000 2.359 158 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 158 S C 2.227 176.675 174.600 -0.254 0.000 1.035 158 S CA 1.422 59.266 58.200 -0.593 0.000 1.018 158 S CB -0.452 62.446 63.200 -0.502 0.000 0.876 158 S HN 0.526 nan 8.310 nan 0.000 0.448 159 S N 0.119 115.698 115.700 -0.201 0.000 2.383 159 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 159 S C 1.346 175.715 174.600 -0.384 0.000 1.030 159 S CA 1.430 59.463 58.200 -0.279 0.000 1.002 159 S CB -0.296 62.702 63.200 -0.337 0.000 0.829 159 S HN 0.651 nan 8.310 nan 0.000 0.467 160 H N 0.121 119.163 119.070 -0.046 0.000 2.622 160 H HA 0.287 4.842 4.556 -0.000 0.000 0.269 160 H C -0.046 175.284 175.328 0.004 0.000 0.977 160 H CA -0.152 55.885 56.048 -0.018 0.000 1.179 160 H CB 0.228 29.980 29.762 -0.016 0.000 1.458 160 H HN 0.238 nan 8.280 nan 0.000 0.531 161 Q N 0.574 120.430 119.800 0.093 0.000 2.459 161 Q HA -0.207 4.133 4.340 -0.000 0.000 0.322 161 Q C -0.501 175.578 176.000 0.130 0.000 1.427 161 Q CA 0.369 56.248 55.803 0.126 0.000 0.861 161 Q CB -0.967 27.829 28.738 0.097 0.000 1.137 161 Q HN 0.509 nan 8.270 nan 0.000 0.394 162 R N 0.006 120.592 120.500 0.144 0.000 2.873 162 R HA 0.708 5.048 4.340 -0.000 0.000 0.264 162 R C -0.145 176.230 176.300 0.125 0.000 1.026 162 R CA -1.021 55.144 56.100 0.109 0.000 1.002 162 R CB 1.264 31.614 30.300 0.082 0.000 1.174 162 R HN 0.143 nan 8.270 nan 0.000 0.488 163 I N 0.320 120.938 120.570 0.080 0.000 2.392 163 I HA 0.216 4.385 4.170 -0.000 0.000 0.295 163 I C -0.019 176.135 176.117 0.062 0.000 0.985 163 I CA -0.206 61.145 61.300 0.083 0.000 1.221 163 I CB 1.973 40.001 38.000 0.047 0.000 1.366 163 I HN 0.354 nan 8.210 nan 0.000 0.467 164 S N 5.358 121.106 115.700 0.079 0.000 2.519 164 S HA 0.638 5.108 4.470 -0.000 0.000 0.309 164 S C -0.919 173.712 174.600 0.051 0.000 1.100 164 S CA -0.544 57.688 58.200 0.052 0.000 1.059 164 S CB 1.265 64.497 63.200 0.053 0.000 1.008 164 S HN 0.300 nan 8.310 nan 0.000 0.478 165 V N 5.590 125.518 119.914 0.024 0.000 2.384 165 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 165 V C -0.558 175.532 176.094 -0.007 0.000 1.020 165 V CA -0.650 61.658 62.300 0.014 0.000 0.850 165 V CB 1.440 33.266 31.823 0.004 0.000 0.987 165 V HN 0.744 nan 8.190 nan 0.000 0.436 166 V N 3.898 123.806 119.914 -0.009 0.000 2.378 166 V HA 0.427 4.547 4.120 -0.000 0.000 0.288 166 V C 0.006 176.073 176.094 -0.044 0.000 1.016 166 V CA -0.662 61.623 62.300 -0.025 0.000 0.840 166 V CB 1.555 33.367 31.823 -0.018 0.000 0.994 166 V HN 0.934 nan 8.190 nan 0.000 0.431 167 E N 3.672 123.836 120.200 -0.059 0.000 2.167 167 E HA 0.537 4.887 4.350 -0.000 0.000 0.284 167 E C -1.141 175.409 176.600 -0.084 0.000 1.016 167 E CA -0.374 55.977 56.400 -0.081 0.000 0.817 167 E CB 1.630 31.270 29.700 -0.100 0.000 1.080 167 E HN 0.554 nan 8.360 nan 0.000 0.397 168 V N 5.391 125.255 119.914 -0.085 0.000 2.630 168 V HA 0.300 4.420 4.120 -0.000 0.000 0.305 168 V C 0.592 176.631 176.094 -0.091 0.000 1.046 168 V CA -0.720 61.531 62.300 -0.082 0.000 0.934 168 V CB 1.663 33.447 31.823 -0.065 0.000 1.003 168 V HN 0.844 nan 8.190 nan 0.000 0.451 169 M N 2.297 121.841 119.600 -0.093 0.000 2.202 169 M HA 0.514 4.994 4.480 -0.000 0.000 0.316 169 M C 0.839 177.104 176.300 -0.057 0.000 1.138 169 M CA 0.896 56.139 55.300 -0.094 0.000 1.151 169 M CB 0.961 33.491 32.600 -0.117 0.000 1.422 169 M HN 0.996 nan 8.290 nan 0.000 0.471 170 G N 1.301 110.068 108.800 -0.055 0.000 2.798 170 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.167 170 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.167 170 G C 0.543 175.401 174.900 -0.070 0.000 1.082 170 G CA -0.477 44.605 45.100 -0.030 0.000 0.905 170 G HN 0.757 nan 8.290 nan 0.000 0.514 171 R N -0.420 119.990 120.500 -0.149 0.000 2.191 171 R HA -0.207 4.133 4.340 -0.000 0.000 0.248 171 R C 1.417 177.507 176.300 -0.350 0.000 1.127 171 R CA 2.427 58.340 56.100 -0.313 0.000 0.943 171 R CB -0.303 29.608 30.300 -0.648 0.000 0.891 171 R HN 0.679 nan 8.270 nan 0.000 0.439 172 Y N -2.453 117.855 120.300 0.013 0.000 2.571 172 Y HA 0.197 4.747 4.550 -0.000 0.000 0.275 172 Y C 0.213 176.107 175.900 -0.009 0.000 1.179 172 Y CA -0.788 57.310 58.100 -0.003 0.000 1.242 172 Y CB 0.598 39.050 38.460 -0.015 0.000 1.126 172 Y HN 0.026 nan 8.280 nan 0.000 0.524 173 C N -0.017 119.339 119.300 0.092 0.000 2.705 173 C HA 0.509 4.969 4.460 -0.000 0.000 0.369 173 C C 1.452 176.459 174.990 0.029 0.000 1.069 173 C CA -0.521 58.529 59.018 0.053 0.000 1.260 173 C CB 0.186 27.954 27.740 0.046 0.000 1.764 173 C HN 0.653 nan 8.230 nan 0.000 0.469 174 G N 2.826 111.638 108.800 0.021 0.000 2.744 174 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.211 174 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.211 174 G C 0.830 175.752 174.900 0.036 0.000 1.143 174 G CA 0.902 46.012 45.100 0.018 0.000 0.788 174 G HN 0.828 nan 8.290 nan 0.000 0.534 175 D N 0.609 121.031 120.400 0.036 0.000 2.204 175 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 175 D C 2.238 178.677 176.300 0.231 0.000 1.006 175 D CA 0.980 55.016 54.000 0.059 0.000 0.855 175 D CB -0.355 40.383 40.800 -0.102 0.000 0.946 175 D HN 0.268 nan 8.370 nan 0.000 0.448 176 L N 0.321 121.725 121.223 0.302 0.000 2.083 176 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 176 L C 2.068 178.965 176.870 0.045 0.000 1.083 176 L CA 1.764 56.731 54.840 0.212 0.000 0.752 176 L CB -0.784 41.348 42.059 0.123 0.000 0.899 176 L HN 0.026 nan 8.230 nan 0.000 0.433 177 T N -0.586 113.989 114.554 0.035 0.000 2.812 177 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 177 T C 1.814 176.520 174.700 0.011 0.000 1.042 177 T CA 1.099 63.199 62.100 0.000 0.000 1.140 177 T CB -0.302 68.558 68.868 -0.013 0.000 0.870 177 T HN 0.128 nan 8.240 nan 0.000 0.445 178 L N 1.768 123.010 121.223 0.033 0.000 1.970 178 L HA -0.001 4.338 4.340 -0.000 0.000 0.212 178 L C 2.844 179.736 176.870 0.037 0.000 1.071 178 L CA 2.012 56.872 54.840 0.033 0.000 0.751 178 L CB -1.626 40.457 42.059 0.040 0.000 0.889 178 L HN 0.280 nan 8.230 nan 0.000 0.432 179 A N -0.875 121.986 122.820 0.068 0.000 1.892 179 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 179 A C 2.436 180.020 177.584 0.001 0.000 1.188 179 A CA 2.381 54.454 52.037 0.059 0.000 0.631 179 A CB -1.029 18.043 19.000 0.119 0.000 0.822 179 A HN 0.514 nan 8.150 nan 0.000 0.447 180 A N -0.393 122.410 122.820 -0.028 0.000 1.898 180 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 180 A C 2.526 180.095 177.584 -0.025 0.000 1.181 180 A CA 2.090 54.099 52.037 -0.047 0.000 0.620 180 A CB -1.048 17.912 19.000 -0.066 0.000 0.819 180 A HN 1.112 nan 8.150 nan 0.000 0.442 181 A N 0.104 122.915 122.820 -0.015 0.000 1.902 181 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 181 A C 2.132 179.706 177.584 -0.017 0.000 1.181 181 A CA 1.595 53.623 52.037 -0.015 0.000 0.623 181 A CB -0.626 18.369 19.000 -0.009 0.000 0.818 181 A HN 0.515 nan 8.150 nan 0.000 0.443 182 I N -0.343 120.223 120.570 -0.006 0.000 2.113 182 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 182 I C 2.960 179.075 176.117 -0.004 0.000 1.070 182 I CA 1.217 62.516 61.300 -0.003 0.000 1.332 182 I CB -0.533 37.475 38.000 0.014 0.000 1.044 182 I HN 0.330 nan 8.210 nan 0.000 0.402 183 A N 0.834 123.654 122.820 -0.000 0.000 2.019 183 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 183 A C 2.305 179.883 177.584 -0.009 0.000 1.164 183 A CA 1.823 53.859 52.037 -0.002 0.000 0.644 183 A CB -1.218 17.781 19.000 -0.002 0.000 0.805 183 A HN 0.535 nan 8.150 nan 0.000 0.449 184 G N -1.639 107.152 108.800 -0.014 0.000 2.623 184 G HA2 0.334 4.294 3.960 -0.000 0.000 0.214 184 G HA3 0.334 4.294 3.960 -0.000 0.000 0.214 184 G C 1.159 176.053 174.900 -0.011 0.000 1.138 184 G CA 0.517 45.609 45.100 -0.013 0.000 0.794 184 G HN 1.633 nan 8.290 nan 0.000 0.535 185 G N -0.978 107.811 108.800 -0.019 0.000 2.256 185 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.272 185 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.272 185 G C 0.212 175.083 174.900 -0.048 0.000 1.076 185 G CA -0.022 45.060 45.100 -0.030 0.000 0.882 185 G HN 0.556 nan 8.290 nan 0.000 0.497 186 C N 1.240 120.507 119.300 -0.054 0.000 2.499 186 C HA 0.440 4.900 4.460 -0.000 0.000 0.386 186 C C 1.846 176.729 174.990 -0.179 0.000 1.293 186 C CA -0.344 58.630 59.018 -0.073 0.000 1.884 186 C CB 0.974 28.695 27.740 -0.031 0.000 2.509 186 C HN 0.660 nan 8.230 nan 0.000 0.566 187 E N 2.030 122.040 120.200 -0.316 0.000 2.051 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 187 E C -0.018 175.978 176.600 -1.008 0.000 0.991 187 E CA 1.417 57.362 56.400 -0.759 0.000 0.799 187 E CB -0.194 28.914 29.700 -0.987 0.000 0.748 187 E HN 0.688 nan 8.360 nan 0.000 0.449 188 F N -0.237 119.720 119.950 0.011 0.000 2.522 188 F HA 0.558 5.084 4.527 -0.000 0.000 0.324 188 F C -0.046 175.762 175.800 0.012 0.000 1.077 188 F CA -1.372 56.642 58.000 0.022 0.000 0.944 188 F CB 2.106 41.129 39.000 0.039 0.000 1.175 188 F HN -0.241 nan 8.300 nan 0.000 0.468 189 V N 3.094 123.106 119.914 0.162 0.000 2.808 189 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 189 V C -1.887 174.245 176.094 0.064 0.000 1.099 189 V CA -0.607 61.738 62.300 0.075 0.000 0.920 189 V CB 2.214 34.057 31.823 0.034 0.000 1.014 189 V HN 0.551 nan 8.190 nan 0.000 0.425 190 V N 7.135 127.040 119.914 -0.015 0.000 2.419 190 V HA 0.605 4.725 4.120 -0.000 0.000 0.287 190 V C -0.238 175.790 176.094 -0.110 0.000 1.017 190 V CA -0.280 61.955 62.300 -0.110 0.000 0.844 190 V CB 1.554 33.167 31.823 -0.350 0.000 1.011 190 V HN 0.981 nan 8.190 nan 0.000 0.429 191 V N 3.256 123.139 119.914 -0.051 0.000 2.960 191 V HA 0.697 4.817 4.120 -0.000 0.000 0.315 191 V C -1.953 174.135 176.094 -0.010 0.000 1.087 191 V CA -2.030 60.252 62.300 -0.029 0.000 0.982 191 V CB 2.185 34.007 31.823 -0.001 0.000 1.039 191 V HN 0.496 nan 8.190 nan 0.000 0.437 192 P HA 0.087 nan 4.420 nan 0.000 0.241 192 P C 0.738 178.064 177.300 0.042 0.000 1.191 192 P CA 0.730 63.847 63.100 0.029 0.000 0.771 192 P CB 0.458 32.182 31.700 0.040 0.000 0.929 193 E N -0.485 119.735 120.200 0.035 0.000 2.158 193 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 193 E C 0.746 177.369 176.600 0.039 0.000 0.982 193 E CA 0.535 56.954 56.400 0.032 0.000 0.823 193 E CB -0.249 29.463 29.700 0.021 0.000 0.766 193 E HN 0.096 nan 8.360 nan 0.000 0.468 194 V N 0.935 120.879 119.914 0.050 0.000 2.732 194 V HA 0.189 4.309 4.120 -0.000 0.000 0.310 194 V C 0.213 176.364 176.094 0.094 0.000 1.053 194 V CA -0.982 61.356 62.300 0.065 0.000 0.957 194 V CB 1.898 33.761 31.823 0.067 0.000 1.018 194 V HN 0.005 nan 8.190 nan 0.000 0.452 195 E N 1.678 121.935 120.200 0.095 0.000 2.360 195 E HA 0.265 4.614 4.350 -0.000 0.000 0.269 195 E C -1.491 175.218 176.600 0.183 0.000 1.022 195 E CA -0.157 56.310 56.400 0.112 0.000 0.887 195 E CB 0.813 30.551 29.700 0.065 0.000 0.990 195 E HN 0.528 nan 8.360 nan 0.000 0.426 196 F N 2.909 122.868 119.950 0.015 0.000 2.467 196 F HA 0.371 4.898 4.527 -0.000 0.000 0.336 196 F C -0.712 175.091 175.800 0.004 0.000 1.123 196 F CA -0.472 57.537 58.000 0.015 0.000 0.964 196 F CB 1.628 40.637 39.000 0.014 0.000 1.136 196 F HN 0.251 nan 8.300 nan 0.000 0.447 197 S N 5.425 120.693 115.700 -0.720 0.000 2.594 197 S HA 0.397 4.867 4.470 -0.000 0.000 0.296 197 S C 0.688 174.750 174.600 -0.895 0.000 1.124 197 S CA -0.791 56.950 58.200 -0.764 0.000 1.011 197 S CB 1.400 64.402 63.200 -0.331 0.000 1.016 197 S HN 0.912 nan 8.310 nan 0.000 0.485 198 R N 2.491 122.453 120.500 -0.897 0.000 2.103 198 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 198 R C 1.476 177.773 176.300 -0.004 0.000 1.142 198 R CA 2.124 57.997 56.100 -0.379 0.000 0.960 198 R CB -0.271 29.788 30.300 -0.403 0.000 0.858 198 R HN 0.602 nan 8.270 nan 0.000 0.439 199 E N 0.788 120.954 120.200 -0.056 0.000 2.038 199 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 199 E C 1.675 178.272 176.600 -0.005 0.000 1.000 199 E CA 1.573 57.999 56.400 0.044 0.000 0.803 199 E CB -0.248 29.455 29.700 0.006 0.000 0.750 199 E HN 0.305 nan 8.360 nan 0.000 0.448 200 D N 0.457 120.822 120.400 -0.058 0.000 2.103 200 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 200 D C 2.073 178.368 176.300 -0.008 0.000 0.997 200 D CA 0.932 54.916 54.000 -0.025 0.000 0.833 200 D CB -0.464 40.323 40.800 -0.022 0.000 0.961 200 D HN 0.054 nan 8.370 nan 0.000 0.447 201 L N 1.382 122.607 121.223 0.004 0.000 1.978 201 L HA -0.213 4.127 4.340 -0.000 0.000 0.218 201 L C 2.437 179.224 176.870 -0.138 0.000 1.075 201 L CA 1.560 56.398 54.840 -0.003 0.000 0.767 201 L CB -0.819 41.338 42.059 0.163 0.000 0.890 201 L HN -0.105 nan 8.230 nan 0.000 0.434 202 V N 0.543 120.421 119.914 -0.060 0.000 2.392 202 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 202 V C 2.416 178.438 176.094 -0.120 0.000 1.059 202 V CA 1.957 64.189 62.300 -0.113 0.000 1.051 202 V CB -0.975 30.802 31.823 -0.076 0.000 0.658 202 V HN 0.565 nan 8.190 nan 0.000 0.455 203 N N 0.159 118.817 118.700 -0.068 0.000 2.135 203 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 203 N C 1.847 177.332 175.510 -0.042 0.000 1.027 203 N CA 1.411 54.435 53.050 -0.044 0.000 0.849 203 N CB -0.304 38.174 38.487 -0.015 0.000 1.002 203 N HN 0.583 nan 8.380 nan 0.000 0.425 204 E N 0.664 120.840 120.200 -0.041 0.000 2.118 204 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 204 E C 1.960 178.547 176.600 -0.022 0.000 0.992 204 E CA 0.683 57.105 56.400 0.037 0.000 0.804 204 E CB -0.105 29.685 29.700 0.149 0.000 0.741 204 E HN 0.352 nan 8.360 nan 0.000 0.458 205 I N 0.825 121.199 120.570 -0.327 0.000 2.202 205 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 205 I C 2.277 178.347 176.117 -0.079 0.000 1.091 205 I CA 1.125 62.223 61.300 -0.337 0.000 1.368 205 I CB -0.116 37.603 38.000 -0.469 0.000 1.058 205 I HN -0.023 nan 8.210 nan 0.000 0.410 206 K N 0.819 121.168 120.400 -0.085 0.000 2.032 206 K HA -0.180 4.139 4.320 -0.000 0.000 0.209 206 K C 2.271 178.869 176.600 -0.003 0.000 1.048 206 K CA 1.597 57.858 56.287 -0.043 0.000 0.927 206 K CB -0.308 32.159 32.500 -0.054 0.000 0.712 206 K HN 0.324 nan 8.250 nan 0.000 0.441 207 A N 1.029 123.859 122.820 0.016 0.000 1.865 207 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 207 A C 2.418 180.035 177.584 0.056 0.000 1.191 207 A CA 2.181 54.242 52.037 0.039 0.000 0.623 207 A CB -1.537 17.497 19.000 0.056 0.000 0.826 207 A HN 0.463 nan 8.150 nan 0.000 0.444 208 G N 0.043 108.906 108.800 0.105 0.000 2.513 208 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 208 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 208 G C 1.520 176.454 174.900 0.056 0.000 1.160 208 G CA 1.277 46.446 45.100 0.116 0.000 0.767 208 G HN 0.490 nan 8.290 nan 0.000 0.571 209 I N 1.379 121.975 120.570 0.043 0.000 2.113 209 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 209 I C 3.397 179.522 176.117 0.013 0.000 1.070 209 I CA 1.177 62.489 61.300 0.020 0.000 1.332 209 I CB -0.807 37.197 38.000 0.007 0.000 1.044 209 I HN 0.284 nan 8.210 nan 0.000 0.402 210 A N 0.952 123.779 122.820 0.011 0.000 1.896 210 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 210 A C 2.290 179.879 177.584 0.009 0.000 1.206 210 A CA 2.283 54.325 52.037 0.008 0.000 0.647 210 A CB -0.789 18.215 19.000 0.007 0.000 0.828 210 A HN 0.393 nan 8.150 nan 0.000 0.455 211 K N -0.838 119.570 120.400 0.012 0.000 2.574 211 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 211 K C 0.829 177.432 176.600 0.005 0.000 1.035 211 K CA 0.694 56.987 56.287 0.010 0.000 0.982 211 K CB -0.663 31.846 32.500 0.015 0.000 0.795 211 K HN 0.909 nan 8.250 nan 0.000 0.491 212 G N 0.712 109.515 108.800 0.006 0.000 2.182 212 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 212 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 212 G C -0.344 174.555 174.900 -0.002 0.000 1.042 212 G CA 0.217 45.320 45.100 0.005 0.000 0.775 212 G HN 0.173 nan 8.290 nan 0.000 0.501 213 K N 0.147 120.541 120.400 -0.010 0.000 2.276 213 K HA 0.442 4.762 4.320 -0.000 0.000 0.285 213 K C 1.731 178.310 176.600 -0.036 0.000 1.062 213 K CA -0.467 55.790 56.287 -0.050 0.000 0.918 213 K CB 0.984 33.441 32.500 -0.072 0.000 1.055 213 K HN 0.269 nan 8.250 nan 0.000 0.477 214 K N 1.898 122.285 120.400 -0.022 0.000 2.097 214 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 214 K C 0.988 177.688 176.600 0.166 0.000 1.050 214 K CA 1.396 57.745 56.287 0.103 0.000 0.938 214 K CB -0.198 32.449 32.500 0.245 0.000 0.718 214 K HN 0.910 nan 8.250 nan 0.000 0.442 215 H N -2.863 116.235 119.070 0.046 0.000 2.981 215 H HA 0.706 5.261 4.556 -0.000 0.000 0.327 215 H C -1.356 174.021 175.328 0.081 0.000 1.342 215 H CA -1.004 55.079 56.048 0.058 0.000 1.123 215 H CB 1.259 31.050 29.762 0.047 0.000 1.851 215 H HN -0.053 nan 8.280 nan 0.000 0.531 216 A N 0.776 123.654 122.820 0.098 0.000 2.602 216 A HA 0.673 4.992 4.320 -0.000 0.000 0.290 216 A C -1.569 176.126 177.584 0.186 0.000 1.114 216 A CA -0.801 51.307 52.037 0.119 0.000 0.683 216 A CB 1.637 20.816 19.000 0.298 0.000 1.281 216 A HN 0.562 nan 8.150 nan 0.000 0.416 217 I N 0.833 121.503 120.570 0.167 0.000 2.478 217 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 217 I C -1.037 175.183 176.117 0.171 0.000 1.042 217 I CA -0.880 60.504 61.300 0.140 0.000 1.067 217 I CB 2.123 40.178 38.000 0.092 0.000 1.233 217 I HN 0.310 nan 8.210 nan 0.000 0.431 218 V N 5.334 125.348 119.914 0.166 0.000 2.370 218 V HA 0.620 4.740 4.120 -0.000 0.000 0.279 218 V C 0.378 176.515 176.094 0.072 0.000 1.029 218 V CA -0.511 61.892 62.300 0.170 0.000 0.870 218 V CB 1.409 33.323 31.823 0.152 0.000 0.984 218 V HN 0.805 nan 8.190 nan 0.000 0.451 219 A N 6.561 129.413 122.820 0.054 0.000 2.260 219 A HA 0.859 5.178 4.320 -0.000 0.000 0.314 219 A C -0.687 176.885 177.584 -0.021 0.000 1.257 219 A CA -0.399 51.642 52.037 0.006 0.000 0.871 219 A CB 0.574 19.574 19.000 0.000 0.000 1.166 219 A HN 0.890 nan 8.150 nan 0.000 0.522 220 I N 1.805 122.343 120.570 -0.055 0.000 2.686 220 I HA 0.430 4.599 4.170 -0.000 0.000 0.295 220 I C -0.210 175.846 176.117 -0.102 0.000 1.114 220 I CA -0.305 60.934 61.300 -0.102 0.000 1.038 220 I CB 2.359 40.270 38.000 -0.148 0.000 1.238 220 I HN 0.591 nan 8.210 nan 0.000 0.420 221 T N 5.716 120.205 114.554 -0.107 0.000 2.901 221 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 221 T C -0.205 174.427 174.700 -0.114 0.000 1.012 221 T CA -0.351 61.694 62.100 -0.091 0.000 1.135 221 T CB 0.421 69.250 68.868 -0.065 0.000 0.936 221 T HN 0.653 nan 8.240 nan 0.000 0.539 222 E N 2.581 122.706 120.200 -0.126 0.000 2.415 222 E HA -0.052 4.298 4.350 -0.000 0.000 0.262 222 E C -0.235 176.279 176.600 -0.143 0.000 1.038 222 E CA -0.566 55.712 56.400 -0.204 0.000 0.921 222 E CB 0.156 29.701 29.700 -0.258 0.000 0.950 222 E HN 0.741 nan 8.360 nan 0.000 0.438 223 H N 0.510 119.523 119.070 -0.096 0.000 2.999 223 H HA -0.147 4.409 4.556 -0.000 0.000 0.262 223 H C 0.196 175.483 175.328 -0.068 0.000 1.240 223 H CA 1.422 57.418 56.048 -0.086 0.000 1.115 223 H CB -1.616 28.070 29.762 -0.126 0.000 1.274 223 H HN 0.718 nan 8.280 nan 0.000 0.358 224 M N -1.726 117.869 119.600 -0.009 0.000 2.858 224 M HA 0.131 4.611 4.480 -0.000 0.000 0.255 224 M C 0.974 177.271 176.300 -0.005 0.000 1.336 224 M CA 1.182 56.466 55.300 -0.027 0.000 1.220 224 M CB 0.960 33.480 32.600 -0.133 0.000 1.252 224 M HN 0.169 nan 8.290 nan 0.000 0.538 225 C N -0.269 119.008 119.300 -0.037 0.000 3.259 225 C HA 0.407 4.867 4.460 -0.000 0.000 0.328 225 C C -0.687 174.295 174.990 -0.013 0.000 1.425 225 C CA -1.156 57.865 59.018 0.006 0.000 1.465 225 C CB 1.767 29.519 27.740 0.021 0.000 1.890 225 C HN 0.370 nan 8.230 nan 0.000 0.450 226 D N 1.097 121.504 120.400 0.012 0.000 2.428 226 D HA 0.221 4.861 4.640 -0.000 0.000 0.221 226 D C 1.141 177.446 176.300 0.008 0.000 1.123 226 D CA -0.220 53.784 54.000 0.007 0.000 0.869 226 D CB 1.243 42.059 40.800 0.028 0.000 1.032 226 D HN 0.465 nan 8.370 nan 0.000 0.506 227 V N 1.598 121.499 119.914 -0.021 0.000 2.688 227 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 227 V C 1.339 177.427 176.094 -0.011 0.000 1.084 227 V CA 1.325 63.614 62.300 -0.018 0.000 1.103 227 V CB -0.283 31.513 31.823 -0.045 0.000 0.688 227 V HN 0.360 nan 8.190 nan 0.000 0.480 228 D N 0.163 120.558 120.400 -0.008 0.000 2.149 228 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 228 D C 2.270 178.589 176.300 0.032 0.000 0.972 228 D CA 1.287 55.267 54.000 -0.033 0.000 0.835 228 D CB 0.015 40.814 40.800 -0.001 0.000 0.966 228 D HN 0.480 nan 8.370 nan 0.000 0.476 229 E N 0.712 120.981 120.200 0.115 0.000 2.046 229 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 229 E C 2.217 178.923 176.600 0.177 0.000 0.982 229 E CA 0.136 56.645 56.400 0.181 0.000 0.800 229 E CB -0.398 29.372 29.700 0.116 0.000 0.756 229 E HN 0.183 nan 8.360 nan 0.000 0.449 230 L N 1.049 122.349 121.223 0.129 0.000 2.017 230 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 230 L C 2.190 179.163 176.870 0.172 0.000 1.073 230 L CA 2.067 57.012 54.840 0.176 0.000 0.745 230 L CB -0.870 41.270 42.059 0.135 0.000 0.894 230 L HN 0.055 nan 8.230 nan 0.000 0.432 231 A N -1.189 121.668 122.820 0.060 0.000 1.892 231 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 231 A C 2.150 179.739 177.584 0.008 0.000 1.188 231 A CA 2.146 54.175 52.037 -0.012 0.000 0.631 231 A CB -1.209 17.726 19.000 -0.109 0.000 0.822 231 A HN 0.693 nan 8.150 nan 0.000 0.447 232 H N -2.523 116.595 119.070 0.079 0.000 2.352 232 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 232 H C 1.831 177.218 175.328 0.099 0.000 1.097 232 H CA 1.964 58.056 56.048 0.074 0.000 1.311 232 H CB -0.249 29.557 29.762 0.074 0.000 1.377 232 H HN 0.584 nan 8.280 nan 0.000 0.504 233 F N 1.123 121.148 119.950 0.125 0.000 2.046 233 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 233 F C 2.140 177.961 175.800 0.034 0.000 1.123 233 F CA 1.499 59.538 58.000 0.065 0.000 1.199 233 F CB -0.611 38.420 39.000 0.052 0.000 0.972 233 F HN 0.044 nan 8.300 nan 0.000 0.474 234 I N 0.258 120.779 120.570 -0.082 0.000 2.208 234 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 234 I C 2.461 178.478 176.117 -0.166 0.000 1.097 234 I CA 1.960 63.149 61.300 -0.185 0.000 1.363 234 I CB -0.705 37.269 38.000 -0.044 0.000 1.051 234 I HN 0.301 nan 8.210 nan 0.000 0.413 235 E N 1.446 121.602 120.200 -0.073 0.000 2.051 235 E HA -0.268 4.081 4.350 -0.000 0.000 0.192 235 E C 2.150 178.707 176.600 -0.071 0.000 0.991 235 E CA 1.528 57.901 56.400 -0.045 0.000 0.799 235 E CB 0.083 29.791 29.700 0.013 0.000 0.748 235 E HN 0.287 nan 8.360 nan 0.000 0.449 236 K N 0.165 120.516 120.400 -0.082 0.000 1.991 236 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 236 K C 2.184 178.684 176.600 -0.166 0.000 1.049 236 K CA 1.764 57.994 56.287 -0.095 0.000 0.932 236 K CB -0.003 32.453 32.500 -0.073 0.000 0.717 236 K HN 0.078 nan 8.250 nan 0.000 0.441 237 E N -0.416 119.590 120.200 -0.324 0.000 2.268 237 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 237 E C 1.673 178.147 176.600 -0.210 0.000 0.995 237 E CA 1.547 57.750 56.400 -0.328 0.000 0.836 237 E CB 0.111 29.467 29.700 -0.573 0.000 0.763 237 E HN 0.557 nan 8.360 nan 0.000 0.491 238 T N -4.874 109.578 114.554 -0.170 0.000 2.975 238 T HA 0.335 4.685 4.350 -0.000 0.000 0.261 238 T C 1.470 176.128 174.700 -0.070 0.000 0.984 238 T CA 0.543 62.576 62.100 -0.112 0.000 0.911 238 T CB 0.711 69.515 68.868 -0.108 0.000 1.127 238 T HN 0.142 nan 8.240 nan 0.000 0.514 239 G N 1.770 110.531 108.800 -0.065 0.000 2.168 239 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 239 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 239 G C 0.042 174.929 174.900 -0.021 0.000 0.997 239 G CA 0.181 45.259 45.100 -0.037 0.000 0.708 239 G HN 0.770 nan 8.290 nan 0.000 0.520 240 R N 0.855 121.340 120.500 -0.025 0.000 2.346 240 R HA 0.524 4.864 4.340 -0.000 0.000 0.311 240 R C 0.230 176.528 176.300 -0.005 0.000 0.983 240 R CA -1.186 54.910 56.100 -0.007 0.000 0.880 240 R CB 0.570 30.865 30.300 -0.008 0.000 1.100 240 R HN 0.373 nan 8.270 nan 0.000 0.453 241 E N 1.981 122.186 120.200 0.008 0.000 2.406 241 E HA 0.038 4.388 4.350 -0.000 0.000 0.258 241 E C -0.822 175.778 176.600 -0.000 0.000 1.043 241 E CA 0.686 57.087 56.400 0.003 0.000 0.929 241 E CB 0.400 30.104 29.700 0.006 0.000 0.969 241 E HN 0.508 nan 8.360 nan 0.000 0.462 242 T N 5.937 120.481 114.554 -0.017 0.000 2.812 242 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 242 T C -0.541 174.127 174.700 -0.055 0.000 0.990 242 T CA -0.963 61.123 62.100 -0.024 0.000 0.960 242 T CB 1.025 69.878 68.868 -0.025 0.000 0.948 242 T HN 0.261 nan 8.240 nan 0.000 0.438 243 R N 1.567 122.041 120.500 -0.043 0.000 2.621 243 R HA 0.772 5.112 4.340 -0.000 0.000 0.292 243 R C -0.639 175.632 176.300 -0.048 0.000 0.969 243 R CA -0.766 55.297 56.100 -0.061 0.000 0.887 243 R CB 2.054 32.325 30.300 -0.050 0.000 1.180 243 R HN 0.749 nan 8.270 nan 0.000 0.450 244 A N 1.429 124.211 122.820 -0.063 0.000 2.304 244 A HA 0.693 5.012 4.320 -0.000 0.000 0.301 244 A C -0.454 177.106 177.584 -0.040 0.000 1.132 244 A CA -0.258 51.752 52.037 -0.047 0.000 0.819 244 A CB 0.842 19.811 19.000 -0.052 0.000 1.094 244 A HN 0.561 nan 8.150 nan 0.000 0.492 245 T N 1.515 116.049 114.554 -0.034 0.000 2.949 245 T HA 0.451 4.801 4.350 -0.000 0.000 0.300 245 T C -0.874 173.804 174.700 -0.037 0.000 0.988 245 T CA -0.298 61.783 62.100 -0.031 0.000 0.993 245 T CB 1.117 69.970 68.868 -0.024 0.000 0.984 245 T HN 0.439 nan 8.240 nan 0.000 0.442 246 V N 5.453 125.344 119.914 -0.038 0.000 2.350 246 V HA 0.280 4.399 4.120 -0.000 0.000 0.276 246 V C 1.370 177.441 176.094 -0.038 0.000 1.028 246 V CA -0.465 61.807 62.300 -0.046 0.000 0.860 246 V CB 0.899 32.692 31.823 -0.050 0.000 0.990 246 V HN 0.862 nan 8.190 nan 0.000 0.453 247 L N 3.936 125.131 121.223 -0.046 0.000 2.027 247 L HA 0.175 4.515 4.340 -0.000 0.000 0.206 247 L C 1.709 178.558 176.870 -0.035 0.000 1.074 247 L CA 1.568 56.383 54.840 -0.041 0.000 0.745 247 L CB -0.668 41.359 42.059 -0.053 0.000 0.898 247 L HN 0.977 nan 8.230 nan 0.000 0.433 248 G N -0.688 108.076 108.800 -0.061 0.000 2.601 248 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.252 248 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.252 248 G C 0.266 175.109 174.900 -0.096 0.000 1.294 248 G CA 0.643 45.708 45.100 -0.058 0.000 0.912 248 G HN 0.440 nan 8.290 nan 0.000 0.574 249 H N 0.580 119.638 119.070 -0.020 0.000 2.518 249 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 249 H C 2.585 177.905 175.328 -0.013 0.000 1.083 249 H CA 1.811 57.851 56.048 -0.013 0.000 1.264 249 H CB -0.302 29.456 29.762 -0.007 0.000 1.370 249 H HN 0.595 nan 8.280 nan 0.000 0.560 250 I N -1.176 119.428 120.570 0.056 0.000 2.361 250 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 250 I C 1.497 177.611 176.117 -0.005 0.000 1.133 250 I CA 1.478 62.793 61.300 0.025 0.000 1.413 250 I CB -0.384 37.621 38.000 0.008 0.000 1.073 250 I HN 0.214 nan 8.210 nan 0.000 0.424 251 Q N 0.834 120.610 119.800 -0.041 0.000 2.234 251 Q HA -0.103 4.236 4.340 -0.000 0.000 0.206 251 Q C 2.104 178.076 176.000 -0.047 0.000 0.980 251 Q CA 1.157 56.922 55.803 -0.063 0.000 0.869 251 Q CB -0.178 28.502 28.738 -0.097 0.000 0.912 251 Q HN 0.557 nan 8.270 nan 0.000 0.436 252 R N -0.119 120.366 120.500 -0.025 0.000 2.240 252 R HA 0.101 4.441 4.340 -0.000 0.000 0.203 252 R C 0.836 177.155 176.300 0.031 0.000 1.011 252 R CA 0.693 56.799 56.100 0.010 0.000 1.007 252 R CB 0.252 30.585 30.300 0.055 0.000 0.911 252 R HN 0.146 nan 8.270 nan 0.000 0.468 253 G N -0.883 107.934 108.800 0.029 0.000 2.644 253 G HA2 0.576 4.536 3.960 -0.000 0.000 0.307 253 G HA3 0.576 4.536 3.960 -0.000 0.000 0.307 253 G C -0.524 174.388 174.900 0.020 0.000 1.250 253 G CA -0.022 45.096 45.100 0.031 0.000 0.996 253 G HN 0.315 nan 8.290 nan 0.000 0.489 254 G N -1.464 107.350 108.800 0.023 0.000 2.479 254 G HA2 0.360 4.320 3.960 -0.000 0.000 0.686 254 G HA3 0.360 4.320 3.960 -0.000 0.000 0.686 254 G C -0.032 174.882 174.900 0.023 0.000 1.295 254 G CA 0.162 45.273 45.100 0.018 0.000 0.922 254 G HN 1.711 nan 8.290 nan 0.000 0.582 255 S N 1.618 117.330 115.700 0.019 0.000 2.533 255 S HA 0.559 5.029 4.470 -0.000 0.000 0.282 255 S C -1.355 173.262 174.600 0.027 0.000 1.304 255 S CA -0.298 57.915 58.200 0.022 0.000 1.063 255 S CB 0.478 63.686 63.200 0.014 0.000 0.881 255 S HN 0.655 nan 8.310 nan 0.000 0.493 256 P HA 0.081 nan 4.420 nan 0.000 0.268 256 P C 0.169 177.499 177.300 0.049 0.000 1.205 256 P CA -0.381 62.750 63.100 0.052 0.000 0.771 256 P CB 0.250 31.986 31.700 0.061 0.000 0.858 257 V N 1.149 121.103 119.914 0.066 0.000 3.185 257 V HA 0.147 4.267 4.120 -0.000 0.000 0.305 257 V C -1.522 174.609 176.094 0.063 0.000 1.090 257 V CA -1.394 60.942 62.300 0.060 0.000 1.107 257 V CB -0.580 31.285 31.823 0.071 0.000 1.061 257 V HN 0.324 nan 8.190 nan 0.000 0.480 258 P HA -0.183 nan 4.420 nan 0.000 0.216 258 P C 1.498 178.802 177.300 0.007 0.000 1.154 258 P CA 2.139 65.247 63.100 0.012 0.000 0.865 258 P CB -0.157 31.542 31.700 -0.003 0.000 0.789 259 Y N 0.727 120.972 120.300 -0.091 0.000 2.081 259 Y HA -0.272 4.278 4.550 -0.000 0.000 0.280 259 Y C 2.030 177.914 175.900 -0.027 0.000 1.163 259 Y CA 1.823 59.844 58.100 -0.131 0.000 1.135 259 Y CB -0.688 37.563 38.460 -0.349 0.000 0.970 259 Y HN -0.088 nan 8.280 nan 0.000 0.498 260 D N -0.328 120.209 120.400 0.228 0.000 2.117 260 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 260 D C 2.238 178.576 176.300 0.062 0.000 0.987 260 D CA 1.326 55.438 54.000 0.188 0.000 0.829 260 D CB -0.240 40.682 40.800 0.203 0.000 0.961 260 D HN 0.448 nan 8.370 nan 0.000 0.460 261 R N 0.305 120.823 120.500 0.031 0.000 2.091 261 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 261 R C 2.572 178.852 176.300 -0.034 0.000 1.136 261 R CA 0.830 56.932 56.100 0.004 0.000 0.959 261 R CB -0.304 29.996 30.300 -0.000 0.000 0.856 261 R HN 0.271 nan 8.270 nan 0.000 0.437 262 I N 0.512 121.025 120.570 -0.094 0.000 2.202 262 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 262 I C 2.395 178.424 176.117 -0.148 0.000 1.091 262 I CA 0.700 61.917 61.300 -0.138 0.000 1.368 262 I CB -0.295 37.582 38.000 -0.206 0.000 1.058 262 I HN 0.103 nan 8.210 nan 0.000 0.410 263 L N 1.457 122.554 121.223 -0.210 0.000 2.012 263 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 263 L C 2.585 179.446 176.870 -0.015 0.000 1.073 263 L CA 2.294 57.053 54.840 -0.135 0.000 0.748 263 L CB -0.812 41.194 42.059 -0.089 0.000 0.891 263 L HN 0.207 nan 8.230 nan 0.000 0.431 264 A N -1.628 121.202 122.820 0.016 0.000 1.902 264 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 264 A C 2.350 179.953 177.584 0.031 0.000 1.181 264 A CA 1.957 54.021 52.037 0.045 0.000 0.623 264 A CB -0.946 18.089 19.000 0.057 0.000 0.818 264 A HN 0.553 nan 8.150 nan 0.000 0.443 265 S N -0.233 115.472 115.700 0.008 0.000 2.351 265 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 265 S C 2.116 176.723 174.600 0.012 0.000 1.035 265 S CA 1.398 59.602 58.200 0.007 0.000 1.031 265 S CB -0.387 62.807 63.200 -0.010 0.000 0.928 265 S HN 0.591 nan 8.310 nan 0.000 0.433 266 R N 0.636 121.131 120.500 -0.008 0.000 2.080 266 R HA -0.027 4.313 4.340 -0.000 0.000 0.236 266 R C 2.508 178.836 176.300 0.046 0.000 1.137 266 R CA 1.502 57.599 56.100 -0.005 0.000 0.943 266 R CB -0.498 29.769 30.300 -0.056 0.000 0.846 266 R HN 0.417 nan 8.270 nan 0.000 0.431 267 M N -0.274 119.360 119.600 0.057 0.000 2.117 267 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 267 M C 2.421 178.794 176.300 0.123 0.000 1.065 267 M CA 1.768 57.140 55.300 0.120 0.000 1.114 267 M CB -0.614 32.051 32.600 0.109 0.000 1.361 267 M HN 0.359 nan 8.290 nan 0.000 0.408 268 G N 0.199 109.046 108.800 0.078 0.000 2.514 268 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 268 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 268 G C 1.601 176.536 174.900 0.058 0.000 1.198 268 G CA 1.241 46.376 45.100 0.058 0.000 0.780 268 G HN 0.545 nan 8.290 nan 0.000 0.565 269 A N -0.157 122.704 122.820 0.068 0.000 1.883 269 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 269 A C 2.285 179.929 177.584 0.100 0.000 1.186 269 A CA 1.926 54.005 52.037 0.069 0.000 0.624 269 A CB -0.860 18.179 19.000 0.065 0.000 0.822 269 A HN 0.476 nan 8.150 nan 0.000 0.444 270 Y N 0.803 121.092 120.300 -0.018 0.000 2.207 270 Y HA -0.172 4.377 4.550 -0.000 0.000 0.287 270 Y C 2.663 178.532 175.900 -0.052 0.000 1.156 270 Y CA 0.970 59.050 58.100 -0.032 0.000 1.182 270 Y CB -0.680 37.761 38.460 -0.030 0.000 0.979 270 Y HN 0.330 nan 8.280 nan 0.000 0.521 271 A N 0.255 123.022 122.820 -0.088 0.000 1.908 271 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 271 A C 2.184 179.677 177.584 -0.151 0.000 1.181 271 A CA 1.962 53.904 52.037 -0.159 0.000 0.627 271 A CB -0.920 18.046 19.000 -0.057 0.000 0.818 271 A HN 0.441 nan 8.150 nan 0.000 0.445 272 I N 0.553 121.074 120.570 -0.081 0.000 2.179 272 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 272 I C 1.897 177.970 176.117 -0.073 0.000 1.088 272 I CA 1.606 62.874 61.300 -0.053 0.000 1.357 272 I CB -1.688 36.302 38.000 -0.015 0.000 1.051 272 I HN 0.278 nan 8.210 nan 0.000 0.409 273 D N 0.983 121.326 120.400 -0.095 0.000 2.104 273 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 273 D C 2.487 178.702 176.300 -0.141 0.000 0.994 273 D CA 1.093 55.036 54.000 -0.094 0.000 0.830 273 D CB -0.328 40.438 40.800 -0.058 0.000 0.959 273 D HN 0.265 nan 8.370 nan 0.000 0.452 274 L N 0.264 121.302 121.223 -0.308 0.000 1.989 274 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 274 L C 2.694 179.541 176.870 -0.038 0.000 1.071 274 L CA 0.781 55.458 54.840 -0.271 0.000 0.749 274 L CB -0.546 41.132 42.059 -0.635 0.000 0.890 274 L HN 0.074 nan 8.230 nan 0.000 0.431 275 L N -0.338 120.838 121.223 -0.079 0.000 1.990 275 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 275 L C 2.589 179.449 176.870 -0.016 0.000 1.072 275 L CA 1.451 56.274 54.840 -0.028 0.000 0.755 275 L CB -0.529 41.511 42.059 -0.031 0.000 0.889 275 L HN 0.300 nan 8.230 nan 0.000 0.432 276 L N -0.545 120.666 121.223 -0.021 0.000 2.131 276 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 276 L C 2.569 179.427 176.870 -0.020 0.000 1.092 276 L CA 0.998 55.828 54.840 -0.017 0.000 0.759 276 L CB -0.732 41.320 42.059 -0.012 0.000 0.903 276 L HN 0.272 nan 8.230 nan 0.000 0.435 277 A N -0.133 122.687 122.820 0.000 0.000 2.235 277 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 277 A C 1.568 179.056 177.584 -0.160 0.000 1.172 277 A CA 0.734 52.762 52.037 -0.015 0.000 0.786 277 A CB -0.538 18.543 19.000 0.136 0.000 0.804 277 A HN 0.529 nan 8.150 nan 0.000 0.479 278 G N -1.652 107.073 108.800 -0.126 0.000 2.291 278 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.271 278 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.271 278 G C -0.328 174.432 174.900 -0.232 0.000 1.099 278 G CA 0.184 45.186 45.100 -0.164 0.000 0.919 278 G HN 0.452 nan 8.290 nan 0.000 0.496 279 Y N -0.600 119.645 120.300 -0.091 0.000 2.487 279 Y HA 0.678 5.228 4.550 -0.000 0.000 0.337 279 Y C 0.941 176.791 175.900 -0.084 0.000 1.076 279 Y CA 0.123 58.164 58.100 -0.099 0.000 1.115 279 Y CB 2.421 40.766 38.460 -0.192 0.000 1.235 279 Y HN 0.534 nan 8.280 nan 0.000 0.468 280 G N -0.892 107.984 108.800 0.126 0.000 2.698 280 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 280 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 280 G C 0.050 174.989 174.900 0.066 0.000 1.437 280 G CA -0.379 44.759 45.100 0.063 0.000 0.852 280 G HN 1.133 nan 8.290 nan 0.000 0.499 281 G N -0.101 108.725 108.800 0.043 0.000 2.179 281 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 281 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 281 G C 0.386 175.303 174.900 0.028 0.000 1.010 281 G CA 0.664 45.788 45.100 0.040 0.000 0.736 281 G HN 0.677 nan 8.290 nan 0.000 0.513 282 R N -0.477 120.019 120.500 -0.007 0.000 2.668 282 R HA 0.733 5.073 4.340 -0.000 0.000 0.279 282 R C 0.406 176.635 176.300 -0.118 0.000 0.976 282 R CA -0.246 55.843 56.100 -0.018 0.000 0.978 282 R CB 0.974 31.240 30.300 -0.057 0.000 1.133 282 R HN 0.787 nan 8.270 nan 0.000 0.484 283 C N -0.812 118.431 119.300 -0.094 0.000 2.441 283 C HA 0.734 5.194 4.460 -0.000 0.000 0.318 283 C C 0.332 175.322 174.990 -0.001 0.000 1.222 283 C CA -1.017 57.882 59.018 -0.198 0.000 1.474 283 C CB 0.855 28.346 27.740 -0.415 0.000 2.125 283 C HN 0.481 nan 8.230 nan 0.000 0.479 284 V N 3.022 122.959 119.914 0.038 0.000 2.785 284 V HA 0.874 4.994 4.120 -0.000 0.000 0.300 284 V C 0.933 177.127 176.094 0.166 0.000 1.062 284 V CA 0.799 63.178 62.300 0.132 0.000 1.029 284 V CB 1.244 33.182 31.823 0.191 0.000 1.024 284 V HN 1.380 nan 8.190 nan 0.000 0.477 285 G N 2.081 110.963 108.800 0.138 0.000 2.695 285 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 285 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 285 G C -1.677 173.278 174.900 0.092 0.000 1.410 285 G CA -0.589 44.600 45.100 0.148 0.000 0.844 285 G HN 0.681 nan 8.290 nan 0.000 0.478 286 I N 0.254 120.891 120.570 0.111 0.000 2.382 286 I HA 0.510 4.679 4.170 -0.000 0.000 0.286 286 I C -1.071 175.095 176.117 0.082 0.000 1.002 286 I CA -0.614 60.742 61.300 0.093 0.000 1.135 286 I CB 1.565 39.660 38.000 0.158 0.000 1.288 286 I HN 0.452 nan 8.210 nan 0.000 0.448 287 Q N 6.073 125.904 119.800 0.052 0.000 2.303 287 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 287 Q C -0.718 175.302 176.000 0.033 0.000 1.011 287 Q CA -0.508 55.321 55.803 0.043 0.000 0.740 287 Q CB 1.384 30.156 28.738 0.056 0.000 1.250 287 Q HN 0.787 nan 8.270 nan 0.000 0.458 288 N N 2.961 121.686 118.700 0.041 0.000 2.746 288 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 288 N C -0.897 174.641 175.510 0.045 0.000 1.055 288 N CA 0.428 53.503 53.050 0.042 0.000 0.699 288 N CB -0.396 38.106 38.487 0.025 0.000 0.919 288 N HN 0.703 nan 8.380 nan 0.000 0.548 289 E N -2.191 118.054 120.200 0.075 0.000 3.065 289 E HA -0.277 4.073 4.350 -0.000 0.000 0.277 289 E C -0.310 176.302 176.600 0.019 0.000 1.008 289 E CA 1.250 57.691 56.400 0.069 0.000 0.864 289 E CB -0.921 28.817 29.700 0.064 0.000 1.439 289 E HN 0.745 nan 8.360 nan 0.000 0.445 290 Q N -0.557 119.245 119.800 0.003 0.000 2.377 290 Q HA 0.572 4.911 4.340 -0.000 0.000 0.271 290 Q C 0.008 175.954 176.000 -0.089 0.000 1.077 290 Q CA -0.831 54.943 55.803 -0.047 0.000 0.820 290 Q CB 1.655 30.370 28.738 -0.037 0.000 1.347 290 Q HN 0.093 nan 8.270 nan 0.000 0.444 291 L N 2.673 123.777 121.223 -0.198 0.000 2.349 291 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 291 L C 0.033 176.746 176.870 -0.261 0.000 1.115 291 L CA -0.405 54.239 54.840 -0.327 0.000 0.820 291 L CB 0.809 42.421 42.059 -0.745 0.000 1.135 291 L HN 0.420 nan 8.230 nan 0.000 0.445 292 V N 0.316 120.159 119.914 -0.118 0.000 3.158 292 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 292 V C -1.259 174.836 176.094 0.002 0.000 1.181 292 V CA -0.699 61.555 62.300 -0.077 0.000 1.054 292 V CB 2.099 33.831 31.823 -0.151 0.000 1.085 292 V HN 0.941 nan 8.190 nan 0.000 0.446 293 H N -0.893 117.982 119.070 -0.325 0.000 3.085 293 H HA 0.829 5.385 4.556 -0.000 0.000 0.356 293 H C -1.380 173.603 175.328 -0.574 0.000 1.178 293 H CA -0.676 55.144 56.048 -0.380 0.000 1.214 293 H CB 1.511 31.130 29.762 -0.238 0.000 1.881 293 H HN 0.912 nan 8.280 nan 0.000 0.538 294 H N 1.116 120.216 119.070 0.050 0.000 2.834 294 H HA 0.254 4.810 4.556 -0.000 0.000 0.369 294 H C -0.913 174.449 175.328 0.057 0.000 1.174 294 H CA -0.957 55.101 56.048 0.016 0.000 1.165 294 H CB 1.983 31.760 29.762 0.025 0.000 1.820 294 H HN 0.851 nan 8.280 nan 0.000 0.558 295 D N 0.022 120.536 120.400 0.191 0.000 2.382 295 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 295 D C 1.221 177.593 176.300 0.119 0.000 1.120 295 D CA -0.186 53.890 54.000 0.128 0.000 0.890 295 D CB 0.780 41.642 40.800 0.104 0.000 1.201 295 D HN 0.411 nan 8.370 nan 0.000 0.433 296 I N 2.821 123.442 120.570 0.086 0.000 2.226 296 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 296 I C 1.780 177.967 176.117 0.117 0.000 1.100 296 I CA 0.801 62.158 61.300 0.096 0.000 1.374 296 I CB -0.218 37.819 38.000 0.062 0.000 1.057 296 I HN 0.576 nan 8.210 nan 0.000 0.413 297 I N 0.272 120.895 120.570 0.087 0.000 2.179 297 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 297 I C 2.198 178.347 176.117 0.054 0.000 1.088 297 I CA 1.439 62.780 61.300 0.068 0.000 1.357 297 I CB -0.618 37.413 38.000 0.052 0.000 1.051 297 I HN 0.153 nan 8.210 nan 0.000 0.409 298 D N 1.090 121.522 120.400 0.054 0.000 2.108 298 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 298 D C 2.291 178.599 176.300 0.013 0.000 0.995 298 D CA 1.985 56.003 54.000 0.031 0.000 0.834 298 D CB -0.264 40.560 40.800 0.040 0.000 0.967 298 D HN 0.317 nan 8.370 nan 0.000 0.446 299 A N 0.038 122.880 122.820 0.036 0.000 2.019 299 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 299 A C 2.435 180.050 177.584 0.052 0.000 1.164 299 A CA 0.900 52.954 52.037 0.028 0.000 0.644 299 A CB -0.430 18.640 19.000 0.117 0.000 0.805 299 A HN 0.328 nan 8.150 nan 0.000 0.449 300 I N -1.840 118.773 120.570 0.072 0.000 2.628 300 I HA -0.067 4.103 4.170 -0.000 0.000 0.255 300 I C 2.434 178.560 176.117 0.015 0.000 1.119 300 I CA 0.923 62.256 61.300 0.055 0.000 1.448 300 I CB -0.180 37.875 38.000 0.092 0.000 1.133 300 I HN 0.415 nan 8.210 nan 0.000 0.438 301 E N 0.885 121.094 120.200 0.015 0.000 2.057 301 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 301 E C 1.749 178.341 176.600 -0.012 0.000 0.959 301 E CA 0.689 57.089 56.400 -0.001 0.000 0.828 301 E CB 0.020 29.723 29.700 0.006 0.000 0.800 301 E HN 0.466 nan 8.360 nan 0.000 0.460 302 N N 0.313 119.007 118.700 -0.011 0.000 2.188 302 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 302 N C 0.692 176.184 175.510 -0.031 0.000 1.018 302 N CA 0.489 53.529 53.050 -0.018 0.000 0.858 302 N CB 0.064 38.544 38.487 -0.011 0.000 0.989 302 N HN 0.068 nan 8.380 nan 0.000 0.426 303 M N 0.618 120.193 119.600 -0.041 0.000 2.227 303 M HA 0.256 4.736 4.480 -0.000 0.000 0.316 303 M C 0.337 176.605 176.300 -0.052 0.000 1.144 303 M CA 0.095 55.359 55.300 -0.060 0.000 1.121 303 M CB 1.220 33.764 32.600 -0.092 0.000 1.440 303 M HN -0.026 nan 8.290 nan 0.000 0.473 304 K N 0.000 120.365 120.400 -0.058 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 304 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543